From 88e860792a735b2daf6b72be1a3b43850f4901be Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Tue, 13 Jan 2026 14:38:03 +0100 Subject: [PATCH 1/2] 14 spectra from Qingdao_University (#365) --- List_of_Contributors_Prefixes_and_Projects.md | 1 + .../MSBNK-Qingdao_University-QDU00001.txt | 356 +++++++++++ .../MSBNK-Qingdao_University-QDU00002.txt | 289 +++++++++ .../MSBNK-Qingdao_University-QDU00003.txt | 145 +++++ .../MSBNK-Qingdao_University-QDU00004.txt | 151 +++++ .../MSBNK-Qingdao_University-QDU00005.txt | 108 ++++ .../MSBNK-Qingdao_University-QDU00006.txt | 354 +++++++++++ .../MSBNK-Qingdao_University-QDU00007.txt | 203 +++++++ .../MSBNK-Qingdao_University-QDU00008.txt | 518 ++++++++++++++++ .../MSBNK-Qingdao_University-QDU00009.txt | 130 ++++ .../MSBNK-Qingdao_University-QDU00010.txt | 160 +++++ .../MSBNK-Qingdao_University-QDU00011.txt | 126 ++++ .../MSBNK-Qingdao_University-QDU00012.txt | 220 +++++++ .../MSBNK-Qingdao_University-QDU00013.txt | 130 ++++ .../MSBNK-Qingdao_University-QDU00014.txt | 558 ++++++++++++++++++ 15 files changed, 3449 insertions(+) create mode 100644 Qingdao_University/MSBNK-Qingdao_University-QDU00001.txt create mode 100644 Qingdao_University/MSBNK-Qingdao_University-QDU00002.txt create mode 100644 Qingdao_University/MSBNK-Qingdao_University-QDU00003.txt create mode 100644 Qingdao_University/MSBNK-Qingdao_University-QDU00004.txt create mode 100644 Qingdao_University/MSBNK-Qingdao_University-QDU00005.txt create mode 100644 Qingdao_University/MSBNK-Qingdao_University-QDU00006.txt create mode 100644 Qingdao_University/MSBNK-Qingdao_University-QDU00007.txt create mode 100644 Qingdao_University/MSBNK-Qingdao_University-QDU00008.txt create mode 100644 Qingdao_University/MSBNK-Qingdao_University-QDU00009.txt create mode 100644 Qingdao_University/MSBNK-Qingdao_University-QDU00010.txt create mode 100644 Qingdao_University/MSBNK-Qingdao_University-QDU00011.txt create mode 100644 Qingdao_University/MSBNK-Qingdao_University-QDU00012.txt create mode 100644 Qingdao_University/MSBNK-Qingdao_University-QDU00013.txt create mode 100644 Qingdao_University/MSBNK-Qingdao_University-QDU00014.txt diff --git a/List_of_Contributors_Prefixes_and_Projects.md b/List_of_Contributors_Prefixes_and_Projects.md index 43ebdcefcb7..21ecfa07526 100644 --- a/List_of_Contributors_Prefixes_and_Projects.md +++ b/List_of_Contributors_Prefixes_and_Projects.md @@ -47,6 +47,7 @@ | RIKEN_ReSpect | RIKEN Plant Science Center | Japan | PT, PS, PM | | | SMB_Measured | Mass spectra from Shin-MassBank | Japan | HSA | | | Tottori_Univ | Tottori University | Japan | TT | | +| Qingdao_University | Qingdao University, Qingdao | China | QDU | | | UFZ | Helmholtz Centre for Environmental Research - UFZ | Germany | UF, UA, UN, UP | SOLUTIONS, NATOXAQ, HBM4EU | | UmU | Umea University - Environmental Chemistry | Sweden | UMU | PARC, AI-PolyRisk | | Univ_Connecticut | University of Connecticut | USA | CO | | diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00001.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00001.txt new file mode 100644 index 00000000000..1e85a56f369 --- /dev/null +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00001.txt @@ -0,0 +1,356 @@ +ACCESSION: MSBNK-Qingdao_University-QDU00001 +RECORD_TITLE: diethylprop-1-en-2-ylphosphate; LC-ESI-QFT; MS2; CE: 15 eV; [M-H]- +DATE: 2025.12.10 +AUTHORS: Cuili Zhang, Hongna Zhang, Pengfei Wu, Bing Wang, Yating Xiao, Xinxin Gu, Yongbiao Wan, Ming Li, Yongfeng Lin, Wei Gao, Xiaoran Wei, Juntong Wei, Yuxin Zheng +LICENSE: CC BY +COPYRIGHT: Qingdao University (QDU) +COMMENT: CONFIDENCE Probable structure (Level 2b) +CH$NAME: diethylprop-1-en-2-ylphosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H15O4P +CH$EXACT_MASS: 194.070800 +CH$SMILES: CCOP(=O)(OCC)OC(=C)C +CH$IUPAC: InChI=1S/C7H15O4P/c1-5-9-12(8,10-6-2)11-7(3)4/h3,5-6H2,1-2,4H3 +CH$LINK: INCHIKEY PSIRYXWQEOZQRA-UHFFFAOYSA-N +AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 Column (1.9 μm, 2.1×100 mm) +AC$CHROMATOGRAPHY: FLOW_GRADIENT 5/95 at 0-1 min, 80/20 at 1.5-4 min, 100/0 at 4.1-8 min, 5/95 at 10 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.03 min +AC$CHROMATOGRAPHY: SOLVENT A methanol +AC$CHROMATOGRAPHY: SOLVENT B water with 0.1% formic acid +MS$FOCUSED_ION: PRECURSOR_M/Z 193.0629 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-004i-7900000000-d55f1916962b0523ba4a +PK$NUM_PEAK: 325 +PK$PEAK: m/z int. rel.int. + 44.8158 1357 1 + 44.9981 6599 3 + 46.2692 1602 1 + 52.6159 1381 1 + 52.7433 1542 1 + 52.9289 1301 1 + 53.7161 1278 1 + 53.9203 1301 1 + 54.3000 1331 1 + 55.0188 5263 3 + 56.2066 1438 1 + 57.0344 10237 5 + 59.0137 19952 10 + 61.3772 1295 1 + 62.9640 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2-[(Ethylpropylphosphoryl)oxy]acetic acid; LC-ESI-QFT; MS2; CE: 15 eV; [M-H]- +DATE: 2025.12.10 +AUTHORS: Cuili Zhang, Hongna Zhang, Pengfei Wu, Bing Wang, Yating Xiao, Xinxin Gu, Yongbiao Wan, Ming Li, Yongfeng Lin, Wei Gao, Xiaoran Wei, Juntong Wei, Yuxin Zheng +LICENSE: CC BY +COPYRIGHT: Qingdao University (QDU) +COMMENT: CONFIDENCE Probable structure (Level 2b) +CH$NAME: 2-[(Ethylpropylphosphoryl)oxy]acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H15O6P +CH$EXACT_MASS: 226.060600 +CH$SMILES: O=P(OCCC)(OCC)OCC(O)=O +CH$IUPAC: InChI=1S/C7H15O6P/c1-3-5-12-14(10,11-4-2)13-6-7(8)9/h3-6H2,1-2H3,(H,8,9) +CH$LINK: INCHIKEY SNQFGMMLIKQEGF-UHFFFAOYSA-N +AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 Column (1.9 μm, 2.1×100 mm) +AC$CHROMATOGRAPHY: 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225.0529 2516272 168 + 225.0599 1599770 107 + 225.0682 326767 22 + 225.0763 303806 20 + 225.0797 1485513 99 + 225.0892 408850 27 + 225.0959 17084 1 + 225.1128 224808 15 + 225.1279 25045 2 + 225.1491 66999 4 + 226.0073 18929 1 + 226.0359 46983 3 + 226.0468 33828 2 + 226.0562 136808 9 + 226.0634 109079 7 + 226.0723 40618 3 + 226.0797 19214 1 + 226.0832 97209 6 + 226.1080 23632 2 + 226.1163 25073 2 + 227.9397 19662 1 +// diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00003.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00003.txt new file mode 100644 index 00000000000..83e80f11f4c --- /dev/null +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00003.txt @@ -0,0 +1,145 @@ +ACCESSION: MSBNK-Qingdao_University-QDU00003 +RECORD_TITLE: butylethylhydrogenphosphate; LC-ESI-QFT; MS2; CE: 15 eV; [M-H]- +DATE: 2025.12.10 +AUTHORS: Cuili Zhang, Hongna Zhang, Pengfei Wu, Bing Wang, Yating Xiao, Xinxin Gu, Yongbiao Wan, Ming Li, Yongfeng Lin, Wei Gao, Xiaoran Wei, Juntong Wei, Yuxin Zheng +LICENSE: CC BY +COPYRIGHT: Qingdao University (QDU) +COMMENT: CONFIDENCE Probable structure (Level 2b) +CH$NAME: butylethylhydrogenphosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H15O4P +CH$EXACT_MASS: 182.070800 +CH$SMILES: CCCCOP(=O)(O)OCC +CH$IUPAC: InChI=1S/C6H15O4P/c1-3-5-6-10-11(7,8)9-4-2/h3-6H2,1-2H3,(H,7,8) +CH$LINK: INCHIKEY OYUDTSOHULXQEL-UHFFFAOYSA-N +AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 Column (1.9 μm, 2.1×100 mm) +AC$CHROMATOGRAPHY: FLOW_GRADIENT 5/95 at 0-1 min, 80/20 at 1.5-4 min, 100/0 at 4.1-8 min, 5/95 at 10 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.03 min +AC$CHROMATOGRAPHY: SOLVENT A methanol +AC$CHROMATOGRAPHY: SOLVENT B water with 0.1% formic acid +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0631 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-004i-9400000000-48e35e9485fd4e56e107 +PK$NUM_PEAK: 114 +PK$PEAK: m/z int. rel.int. + 41.3859 23417 0 + 42.8401 26166 0 + 43.3403 24887 0 + 45.2001 22222 0 + 47.3456 23909 0 + 48.0591 22854 0 + 48.5620 26009 0 + 50.4919 23824 0 + 51.1027 28973 1 + 51.2850 24657 0 + 51.7801 23254 0 + 53.1631 23105 0 + 57.0345 26339 0 + 57.4513 25953 0 + 59.0137 60617 1 + 60.1664 23809 0 + 60.7863 25313 0 + 62.9640 86091 2 + 70.0416 26653 0 + 71.0138 36535 1 + 73.8416 25344 0 + 78.9210 29910 1 + 78.9218 40895 1 + 78.9225 32528 1 + 78.9547 42900 1 + 78.9561 37712 1 + 78.9564 40981 1 + 78.9573 298609 5 + 78.9589 55020040 999 + 78.9601 553573 10 + 78.9603 364014 7 + 78.9608 182752 3 + 78.9612 92435 2 + 78.9633 36325 1 + 78.9648 36708 1 + 78.9955 52962 1 + 79.5078 27745 1 + 79.9572 179435 3 + 79.9632 77094 1 + 80.4192 25744 0 + 80.9650 57073 1 + 81.0343 50257 1 + 81.9531 44312 1 + 85.2147 28124 1 + 86.5915 27059 0 + 86.9883 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45294 1 + 154.0354 201887 4 + 163.0757 32436 1 + 171.5208 28418 1 + 178.0794 25380 0 + 180.8987 24714 0 + 181.0137 94919 2 + 181.0174 24658 0 + 181.0432 476585 9 + 181.0502 82404 1 + 181.0536 222974 4 + 181.0631 5388578 98 + 181.0866 189896 3 + 181.1231 81035 1 + 181.3357 23430 0 + 182.0666 267262 5 + 191.3292 24538 0 +// diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00004.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00004.txt new file mode 100644 index 00000000000..0d398611789 --- /dev/null +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00004.txt @@ -0,0 +1,151 @@ +ACCESSION: MSBNK-Qingdao_University-QDU00004 +RECORD_TITLE: butylpropylhydrogenphosphate; LC-ESI-QFT; MS2; CE: 15 eV; [M-H]- +DATE: 2025.12.10 +AUTHORS: Cuili Zhang, Hongna Zhang, Pengfei Wu, Bing Wang, Yating Xiao, Xinxin Gu, Yongbiao Wan, Ming Li, Yongfeng Lin, Wei Gao, Xiaoran Wei, Juntong Wei, Yuxin Zheng +LICENSE: CC BY +COPYRIGHT: Qingdao University (QDU) +COMMENT: CONFIDENCE Probable structure (Level 2b) +CH$NAME: butylpropylhydrogenphosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H17O4P +CH$EXACT_MASS: 196.086500 +CH$SMILES: CCCCOP(=O)(O)OCCC +CH$IUPAC: InChI=1S/C7H17O4P/c1-3-5-7-11-12(8,9)10-6-4-2/h3-7H2,1-2H3,(H,8,9) +CH$LINK: INCHIKEY GPBCXXQDAKRVAS-UHFFFAOYSA-N +AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 Column (1.9 μm, 2.1×100 mm) +AC$CHROMATOGRAPHY: FLOW_GRADIENT 5/95 at 0-1 min, 80/20 at 1.5-4 min, 100/0 at 4.1-8 min, 5/95 at 10 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.18 min +AC$CHROMATOGRAPHY: SOLVENT A methanol +AC$CHROMATOGRAPHY: SOLVENT B water with 0.1% formic acid +MS$FOCUSED_ION: PRECURSOR_M/Z 195.0786 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-004i-9800000000-52cb81d18572e751e314 +PK$NUM_PEAK: 120 +PK$PEAK: m/z int. rel.int. + 48.1062 14638 1 + 50.5496 10828 1 + 53.3530 11526 1 + 53.3569 11572 1 + 53.6465 10375 1 + 56.0492 14034 1 + 56.3023 12386 1 + 58.7853 11470 1 + 58.9425 13513 1 + 59.9700 10584 1 + 61.2076 12882 1 + 61.6705 11093 1 + 62.9640 44550 2 + 63.9290 11328 1 + 63.9623 19707 1 + 64.9023 13040 1 + 67.0671 11872 1 + 67.7439 11172 1 + 68.3770 11540 1 + 68.9981 13188 1 + 69.0345 14359 1 + 75.0239 13158 1 + 78.9213 13422 1 + 78.9553 17783 1 + 78.9569 59094 3 + 78.9589 18810910 999 + 78.9604 129640 7 + 78.9608 28663 2 + 78.9613 21148 1 + 79.9573 111687 6 + 79.9632 12992 1 + 80.9650 69709 4 + 81.9073 12662 1 + 83.0501 14218 1 + 85.4693 12226 1 + 87.7742 11146 1 + 89.0426 12822 1 + 89.5883 14880 1 + 90.5812 11235 1 + 92.0267 28516 2 + 92.4735 12162 1 + 95.0501 10696 1 + 95.6527 12632 1 + 96.9599 139936 7 + 96.9694 180297 10 + 98.9650 1690681 90 + 99.0449 13810 1 + 105.3217 11016 1 + 106.3907 13243 1 + 107.0500 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194.0734 16302 1 + 194.1055 12199 1 + 194.7970 10897 1 + 195.0295 37223 2 + 195.0330 33337 2 + 195.0447 19005 1 + 195.0587 695922 37 + 195.0658 68073 4 + 195.0693 199258 11 + 195.0728 22277 1 + 195.0786 4536134 241 + 195.1022 238358 13 + 195.1177 14878 1 + 195.1386 114883 6 + 196.0623 37238 2 + 196.0820 260170 14 + 196.0848 21611 1 + 196.1057 23806 1 + 198.5437 14206 1 +// diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00005.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00005.txt new file mode 100644 index 00000000000..903102939a3 --- /dev/null +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00005.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-Qingdao_University-QDU00005 +RECORD_TITLE: ethylpropylhydrogenphosphate; LC-ESI-QFT; MS2; CE: 15 eV; [M-H]- +DATE: 2025.12.10 +AUTHORS: Cuili Zhang, Hongna Zhang, Pengfei Wu, Bing Wang, Yating Xiao, Xinxin Gu, Yongbiao Wan, Ming Li, Yongfeng Lin, Wei Gao, Xiaoran Wei, Juntong Wei, Yuxin Zheng +LICENSE: CC BY +COPYRIGHT: Qingdao University (QDU) +COMMENT: CONFIDENCE Probable structure (Level 2b) +CH$NAME: ethylpropylhydrogenphosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C5H13O4P +CH$EXACT_MASS: 168.055100 +CH$SMILES: CCCOP(=O)(O)OCC +CH$IUPAC: InChI=1S/C5H13O4P/c1-3-5-9-10(6,7)8-4-2/h3-5H2,1-2H3,(H,6,7) +CH$LINK: INCHIKEY MNKNAPFEXFDRAP-UHFFFAOYSA-N +AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 Column (1.9 μm, 2.1×100 mm) +AC$CHROMATOGRAPHY: FLOW_GRADIENT 5/95 at 0-1 min, 80/20 at 1.5-4 min, 100/0 at 4.1-8 min, 5/95 at 10 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.83 min +AC$CHROMATOGRAPHY: SOLVENT A methanol +AC$CHROMATOGRAPHY: SOLVENT B water with 0.1% formic acid +MS$FOCUSED_ION: PRECURSOR_M/Z 167.0475 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-004i-9400000000-9c161df916361e6b7c71 +PK$NUM_PEAK: 77 +PK$PEAK: m/z int. rel.int. + 41.9064 56426 0 + 42.4904 57417 0 + 44.8426 61108 1 + 46.0271 60075 1 + 47.4188 66717 1 + 47.7348 56231 0 + 48.0785 72804 1 + 48.7497 62406 1 + 50.4012 61380 1 + 50.8527 61204 1 + 51.5359 59929 1 + 53.3377 57948 1 + 53.3918 79237 1 + 54.1613 58863 1 + 54.8816 61459 1 + 56.1653 66880 1 + 62.7830 59969 1 + 62.9639 97144 1 + 63.7417 56823 0 + 64.5088 55165 0 + 67.5628 67255 1 + 68.7541 68601 1 + 71.0400 59029 1 + 71.1405 72895 1 + 71.3696 57336 0 + 73.1526 63253 1 + 75.0275 67672 1 + 78.4118 64430 1 + 78.9526 55474 0 + 78.9534 100705 1 + 78.9543 156742 1 + 78.9561 100296 1 + 78.9569 302908 3 + 78.9574 588645 5 + 78.9577 796167 7 + 78.9589 115561032 999 + 78.9601 483827 4 + 78.9604 881386 8 + 78.9613 239751 2 + 78.9625 84142 1 + 78.9630 108116 1 + 78.9638 86726 1 + 78.9969 84493 1 + 79.9573 268373 2 + 79.9632 84854 1 + 80.9651 201797 2 + 81.0344 72853 1 + 83.8141 69220 1 + 87.9513 69662 1 + 95.0501 190551 2 + 96.9694 301316 3 + 97.0655 67218 1 + 98.9650 130186 1 + 99.0929 66052 1 + 105.0356 71717 1 + 108.0216 99517 1 + 110.9826 299856 3 + 110.9830 358710 3 + 110.9850 39814596 344 + 111.9884 259556 2 + 123.0450 239605 2 + 123.0814 203393 2 + 123.9318 64474 1 + 125.0007 8241475 71 + 126.0041 156677 1 + 134.9737 80170 1 + 136.3514 61183 1 + 139.0164 9234074 80 + 140.0198 175381 2 + 145.7826 60420 1 + 147.8538 88948 1 + 150.0031 66326 1 + 162.8500 62931 1 + 167.0380 110912 1 + 167.0475 5343307 46 + 167.0711 137448 1 + 168.0510 204611 2 +// diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00006.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00006.txt new file mode 100644 index 00000000000..0c6049afb34 --- /dev/null +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00006.txt @@ -0,0 +1,354 @@ +ACCESSION: MSBNK-Qingdao_University-QDU00006 +RECORD_TITLE: ethyloctylhydrogenphosphate; LC-ESI-QFT; MS2; CE: 15 eV; [M-H]- +DATE: 2025.12.10 +AUTHORS: Cuili Zhang, Hongna Zhang, Pengfei Wu, Bing Wang, Yating Xiao, Xinxin Gu, Yongbiao Wan, Ming Li, Yongfeng Lin, Wei Gao, Xiaoran Wei, Juntong Wei, Yuxin Zheng +LICENSE: CC BY +COPYRIGHT: Qingdao University (QDU) +COMMENT: CONFIDENCE Probable structure (Level 2b) +CH$NAME: ethyloctylhydrogenphosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C10H23O4P +CH$EXACT_MASS: 238.133400 +CH$SMILES: CCCCCCCCOP(=O)(O)OCC +CH$IUPAC: InChI=1S/C10H23O4P/c1-3-5-6-7-8-9-10-14-15(11,12)13-4-2/h3-10H2,1-2H3,(H,11,12) +CH$LINK: INCHIKEY CWNLLWATKFUNON-UHFFFAOYSA-N +AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 Column (1.9 μm, 2.1×100 mm) +AC$CHROMATOGRAPHY: FLOW_GRADIENT 5/95 at 0-1 min, 80/20 at 1.5-4 min, 100/0 at 4.1-8 min, 5/95 at 10 min +AC$CHROMATOGRAPHY: 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256.3450 516 0 +// diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00007.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00007.txt new file mode 100644 index 00000000000..d45e7d0afa5 --- /dev/null +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00007.txt @@ -0,0 +1,203 @@ +ACCESSION: MSBNK-Qingdao_University-QDU00007 +RECORD_TITLE: dibutylhydrogenphosphate; LC-ESI-QFT; MS2; CE: 15 eV; [M-H]- +DATE: 2025.12.10 +AUTHORS: Cuili Zhang, Hongna Zhang, Pengfei Wu, Bing Wang, Yating Xiao, Xinxin Gu, Yongbiao Wan, Ming Li, Yongfeng Lin, Wei Gao, Xiaoran Wei, Juntong Wei, Yuxin Zheng +LICENSE: CC BY +COPYRIGHT: Qingdao University (QDU) +COMMENT: CONFIDENCE Probable structure (Level 2a) +CH$NAME: dibutylhydrogenphosphate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C8H19O4P +CH$EXACT_MASS: 210.102100 +CH$SMILES: CCCCOP(=O)(O)OCCCC +CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) +CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 Column (1.9 μm, 2.1×100 mm) +AC$CHROMATOGRAPHY: FLOW_GRADIENT 5/95 at 0-1 min, 80/20 at 1.5-4 min, 100/0 at 4.1-8 min, 5/95 at 10 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.43 min +AC$CHROMATOGRAPHY: SOLVENT A methanol +AC$CHROMATOGRAPHY: SOLVENT B water with 0.1% formic acid +MS$FOCUSED_ION: PRECURSOR_M/Z 209.0941 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-004i-9530000000-fac709323a7fc1bec69e +PK$NUM_PEAK: 172 +PK$PEAK: m/z int. rel.int. + 52.2739 4802 1 + 53.9334 4028 0 + 54.4776 4949 1 + 55.0187 6395 1 + 56.6458 4086 0 + 56.7653 4296 0 + 57.0344 16597 2 + 59.0137 13735 2 + 62.9639 15622 2 + 63.1521 4284 0 + 63.4592 4952 1 + 64.4906 4499 1 + 67.4793 5099 1 + 67.6079 4213 0 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b/Qingdao_University/MSBNK-Qingdao_University-QDU00008.txt new file mode 100644 index 00000000000..bc488686a4a --- /dev/null +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00008.txt @@ -0,0 +1,518 @@ +ACCESSION: MSBNK-Qingdao_University-QDU00008 +RECORD_TITLE: methyl 2-{[hydroxy(octyloxy)phosphoryl]oxy}acetate; LC-ESI-QFT; MS2; CE: 15 eV; [M-H]- +DATE: 2025.12.10 +AUTHORS: Cuili Zhang, Hongna Zhang, Pengfei Wu, Bing Wang, Yating Xiao, Xinxin Gu, Yongbiao Wan, Ming Li, Yongfeng Lin, Wei Gao, Xiaoran Wei, Juntong Wei, Yuxin Zheng +LICENSE: CC BY +COPYRIGHT: Qingdao University (QDU) +COMMENT: CONFIDENCE Tentative candidate (Level 3) +CH$NAME: methyl 2-{[hydroxy(octyloxy)phosphoryl]oxy}acetate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C11H23O6P +CH$EXACT_MASS: 282.123200 +CH$SMILES: O=P(OCCCCCCCC)(O)OCC(OC)=O +CH$IUPAC: InChI=1S/C11H23O6P/c1-3-4-5-6-7-8-9-16-18(13,14)17-10-11(12)15-2/h3-10H2,1-2H3,(H,13,14) +CH$LINK: INCHIKEY KQWFHQGMRAXFAJ-UHFFFAOYSA-N +AC$INSTRUMENT: Thermo Scientific 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281.1316 76100 65 + 281.1390 373240 320 + 281.1426 137070 118 + 281.1515 178839 153 + 281.1685 33144 28 + 281.1752 632952 543 + 281.1906 11730 10 + 281.1947 2888 2 + 281.2116 87386 75 + 281.2481 31557 27 + 281.5788 1986 2 + 281.5974 4497 4 + 282.0200 7944 7 + 282.0412 6357 5 + 282.0690 2486 2 + 282.0844 3409 3 + 282.0892 8529 7 + 282.0986 34638 30 + 282.1094 36375 31 + 282.1189 94851 81 + 282.1260 12475 11 + 282.1344 12085 10 + 282.1418 46472 40 + 282.1459 11341 10 + 282.1548 25854 22 + 282.1713 15962 14 + 282.1786 79977 69 + 282.1935 3125 3 + 282.2069 14704 13 + 282.2152 5695 5 + 282.2518 3028 3 + 282.6231 2195 2 + 283.0641 2577 2 + 283.1007 3893 3 + 283.1107 4279 4 + 283.1183 2614 2 + 283.1547 10014 9 + 283.1911 5683 5 +// diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00009.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00009.txt new file mode 100644 index 00000000000..4187c2cacd1 --- /dev/null +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00009.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-Qingdao_University-QDU00009 +RECORD_TITLE: fluoro(propoxy)phosphinic acid; LC-ESI-QFT; MS2; CE: 15 eV; [M-H]- +DATE: 2025.12.10 +AUTHORS: Cuili Zhang, Hongna Zhang, Pengfei Wu, Bing Wang, Yating Xiao, Xinxin Gu, Yongbiao Wan, Ming Li, Yongfeng Lin, Wei Gao, Xiaoran Wei, Juntong Wei, Yuxin Zheng +LICENSE: CC BY +COPYRIGHT: Qingdao University (QDU) +COMMENT: CONFIDENCE Probable structure (Level 2b) +CH$NAME: fluoro(propoxy)phosphinic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C3H8FO3P +CH$EXACT_MASS: 142.019500 +CH$SMILES: CCCOP(=O)(O)F +CH$IUPAC: InChI=1S/C3H8FO3P/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H,5,6) +CH$LINK: INCHIKEY PZJSVHARXVPCTD-UHFFFAOYSA-N +AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 Column (1.9 μm, 2.1×100 mm) +AC$CHROMATOGRAPHY: FLOW_GRADIENT 5/95 at 0-1 min, 80/20 at 1.5-4 min, 100/0 at 4.1-8 min, 5/95 at 10 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.92 min +AC$CHROMATOGRAPHY: SOLVENT A methanol +AC$CHROMATOGRAPHY: SOLVENT B water with 0.1% formic acid +MS$FOCUSED_ION: PRECURSOR_M/Z 141.0120 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0002-9000000000-f3952b9bae2de78e7b87 +PK$NUM_PEAK: 99 +PK$PEAK: m/z int. rel.int. + 40.6138 9220 0 + 40.7992 10089 0 + 40.9923 11656 1 + 41.0031 20069 1 + 41.0143 10163 0 + 41.0526 10018 0 + 41.6426 10331 0 + 41.9984 11807 1 + 42.1786 9302 0 + 42.6499 10108 0 + 42.6789 8861 0 + 42.8166 10190 0 + 43.0188 21288 1 + 43.0555 10712 1 + 43.1798 9442 0 + 44.4213 11499 1 + 44.7748 9995 0 + 44.8466 10178 0 + 44.9980 16196 1 + 47.5557 10540 0 + 48.7529 10211 0 + 49.0788 11043 1 + 54.1524 10394 0 + 55.0188 20397 1 + 55.0665 11641 1 + 57.0854 11098 1 + 59.9821 10422 0 + 60.1159 11746 1 + 62.9640 17952 1 + 62.9831 9748 0 + 63.8704 10602 0 + 65.2007 10555 0 + 67.0551 13335 1 + 67.9162 11245 1 + 68.9980 19646 1 + 69.0344 155234 7 + 69.4186 10047 0 + 69.6185 9152 0 + 70.4043 9996 0 + 71.0137 22881 1 + 71.3939 9468 0 + 72.2504 10221 0 + 75.4700 9917 0 + 76.6205 11617 1 + 78.9560 17623 1 + 78.9569 26891 1 + 78.9573 40547 2 + 78.9588 7749514 364 + 78.9594 128571 6 + 78.9600 53878 3 + 78.9603 55995 3 + 78.9612 20053 1 + 79.9573 68962 3 + 80.3318 11408 1 + 81.9530 38205 2 + 81.9623 39477 2 + 82.9609 10984 1 + 83.0137 13680 1 + 83.0529 11021 1 + 85.0293 36385 2 + 85.1455 9271 0 + 86.2398 11015 1 + 88.3795 11309 1 + 89.0242 50332 2 + 94.9454 12970 1 + 95.0499 11420 1 + 96.9599 47893 2 + 97.0293 31006 1 + 97.0656 15977 1 + 97.9573 83488 4 + 98.9610 42432 2 + 98.9622 58308 3 + 98.9628 116543 5 + 98.9650 21256900 999 + 98.9667 157725 7 + 98.9670 159566 7 + 98.9677 42387 2 + 98.9683 33514 2 + 98.9695 21241 1 + 98.9720 12366 1 + 99.0183 15287 1 + 102.0627 11494 1 + 109.0291 10062 0 + 110.2553 11547 1 + 111.0449 12132 1 + 111.9728 153663 7 + 112.9561 31677 1 + 113.0241 11073 1 + 113.6591 9990 0 + 113.9552 21855 1 + 114.6446 11354 1 + 122.9626 55755 3 + 123.0450 10136 0 + 125.9956 36219 2 + 140.9861 26734 1 + 141.0027 31841 1 + 141.0120 1613152 76 + 141.0555 27281 1 + 142.0152 28057 1 +// diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00010.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00010.txt new file mode 100644 index 00000000000..333a392ac4e --- /dev/null +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00010.txt @@ -0,0 +1,160 @@ +ACCESSION: MSBNK-Qingdao_University-QDU00010 +RECORD_TITLE: 1-[ethoxy(fluoro)phosphoryl]oxypropane; LC-ESI-QFT; MS2; CE: 15 eV; [M-H]- +DATE: 2025.12.10 +AUTHORS: Cuili Zhang, Hongna Zhang, Pengfei Wu, Bing Wang, Yating Xiao, Xinxin Gu, Yongbiao Wan, Ming Li, Yongfeng Lin, Wei Gao, Xiaoran Wei, Juntong Wei, Yuxin Zheng +LICENSE: CC BY +COPYRIGHT: Qingdao University (QDU) +COMMENT: CONFIDENCE Tentative candidate (Level 3) +CH$NAME: 1-[ethoxy(fluoro)phosphoryl]oxypropane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C5H12FO3P +CH$EXACT_MASS: 170.050800 +CH$SMILES: CCCOP(=O)(OCC)F +CH$IUPAC: InChI=1S/C5H12FO3P/c1-3-5-9-10(6,7)8-4-2/h3-5H2,1-2H3 +CH$LINK: INCHIKEY FYEVDJVVTNKXLQ-UHFFFAOYSA-N +AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 Column (1.9 μm, 2.1×100 mm) +AC$CHROMATOGRAPHY: FLOW_GRADIENT 5/95 at 0-1 min, 80/20 at 1.5-4 min, 100/0 at 4.1-8 min, 5/95 at 10 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.03 min +AC$CHROMATOGRAPHY: SOLVENT A methanol +AC$CHROMATOGRAPHY: SOLVENT B water with 0.1% formic acid +MS$FOCUSED_ION: PRECURSOR_M/Z 169.0431 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0002-9200000000-4632004186a80aa43919 +PK$NUM_PEAK: 129 +PK$PEAK: m/z int. rel.int. + 41.0031 22402 2 + 42.8946 6859 1 + 43.0188 17672 1 + 43.0482 6598 1 + 43.9247 7223 1 + 44.6644 6652 1 + 44.7768 8136 1 + 44.9981 20014 2 + 45.2467 7043 1 + 48.3820 6716 1 + 48.6402 6354 0 + 48.6727 7101 1 + 49.2809 7153 1 + 51.7496 6719 1 + 52.1415 7815 1 + 54.7546 7706 1 + 55.0187 9152 1 + 57.0344 29005 2 + 59.0137 26695 2 + 59.6508 7431 1 + 60.4886 8657 1 + 61.1181 7287 1 + 61.9947 7577 1 + 62.9640 20848 2 + 63.4965 6679 1 + 65.3725 7179 1 + 67.0188 8331 1 + 67.1441 8842 1 + 68.9980 9769 1 + 69.0344 37203 3 + 70.2899 9142 1 + 70.5325 7150 1 + 71.0500 22303 2 + 72.9930 10961 1 + 74.0008 8805 1 + 77.2964 7890 1 + 78.9588 3383984 260 + 78.9603 18335 1 + 79.9572 58935 5 + 80.0266 9169 1 + 80.9632 11741 1 + 80.9649 21970 2 + 81.0344 25668 2 + 81.9530 42855 3 + 81.9624 8613 1 + 82.0400 6701 1 + 82.9607 10523 1 + 83.0501 35060 3 + 84.0215 7269 1 + 84.2269 7322 1 + 85.0292 8991 1 + 89.3680 8348 1 + 93.0343 7420 1 + 93.9728 7895 1 + 97.0293 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151.0762 25473 2 + 154.9649 7118 1 + 162.2394 7314 1 + 166.0740 11779 1 + 168.0578 15334 1 + 168.1023 8242 1 + 168.1106 20646 2 + 169.0042 39029 3 + 169.0268 57813 4 + 169.0431 1864078 143 + 169.0502 22689 2 + 169.0655 105778 8 + 169.0865 170323 13 + 169.1016 11449 1 + 169.1230 107071 8 + 170.0078 8365 1 + 170.0466 77463 6 + 170.0688 11464 1 + 170.0900 10189 1 + 188.5042 8034 1 + 189.3192 8267 1 +// diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00011.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00011.txt new file mode 100644 index 00000000000..c5f8ced9620 --- /dev/null +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00011.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-Qingdao_University-QDU00011 +RECORD_TITLE: 1-[fluoro(propoxy)phosphoryl]oxypropane; LC-ESI-QFT; MS2; CE: 15 eV; [M-H]- +DATE: 2025.12.10 +AUTHORS: Cuili Zhang, Hongna Zhang, Pengfei Wu, Bing Wang, Yating Xiao, Xinxin Gu, Yongbiao Wan, Ming Li, Yongfeng Lin, Wei Gao, Xiaoran Wei, Juntong Wei, Yuxin Zheng +LICENSE: CC BY +COPYRIGHT: Qingdao University (QDU) +COMMENT: CONFIDENCE Tentative candidate (Level 3) +CH$NAME: 1-[fluoro(propoxy)phosphoryl]oxypropane +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H14FO3P +CH$EXACT_MASS: 184.066500 +CH$SMILES: CCCOP(=O)(OCCC)F +CH$IUPAC: InChI=1S/C6H14FO3P/c1-3-5-9-11(7,8)10-6-4-2/h3-6H2,1-2H3 +CH$LINK: INCHIKEY CLKGIOYRLWWQNR-UHFFFAOYSA-N +AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 Column (1.9 μm, 2.1×100 mm) +AC$CHROMATOGRAPHY: FLOW_GRADIENT 5/95 at 0-1 min, 80/20 at 1.5-4 min, 100/0 at 4.1-8 min, 5/95 at 10 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.23 min +AC$CHROMATOGRAPHY: SOLVENT A methanol +AC$CHROMATOGRAPHY: SOLVENT B water with 0.1% formic acid +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0596 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-0002-9200000000-466470792457e0d3aa38 +PK$NUM_PEAK: 95 +PK$PEAK: m/z int. rel.int. + 43.0188 13392 1 + 44.9981 164103 7 + 45.6055 10321 0 + 47.9428 12299 1 + 48.9265 11548 0 + 51.4895 9740 0 + 51.5041 10278 0 + 51.8818 11525 0 + 54.6828 10093 0 + 55.5506 10096 0 + 56.4334 10973 0 + 57.0344 22323 1 + 57.0557 11574 0 + 57.1874 10945 0 + 58.5662 10131 0 + 58.8992 10199 0 + 59.0137 28749 1 + 60.1456 10235 0 + 60.3074 11983 1 + 68.3848 11302 0 + 68.9979 11026 0 + 69.0345 20438 1 + 69.2571 11853 1 + 71.0501 29211 1 + 73.0293 11356 0 + 78.9589 3251382 140 + 79.2659 12261 1 + 79.8378 10831 0 + 79.9573 57746 2 + 81.0556 10150 0 + 81.9530 41229 2 + 85.0295 14205 1 + 85.0657 15908 1 + 88.7833 10920 0 + 88.8874 11346 0 + 93.0344 16003 1 + 95.0425 12938 1 + 95.0500 19574 1 + 97.0656 18719 1 + 97.9572 21335 1 + 98.8063 12296 1 + 98.9511 11463 0 + 98.9611 31593 1 + 98.9618 19803 1 + 98.9622 80387 3 + 98.9629 110238 5 + 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a/Qingdao_University/MSBNK-Qingdao_University-QDU00012.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00012.txt new file mode 100644 index 00000000000..66b58af6afa --- /dev/null +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00012.txt @@ -0,0 +1,220 @@ +ACCESSION: MSBNK-Qingdao_University-QDU00012 +RECORD_TITLE: fluoro(phenoxy)phosphinic acid; LC-ESI-QFT; MS2; CE: 15 eV; [M-H]- +DATE: 2025.12.10 +AUTHORS: Cuili Zhang, Hongna Zhang, Pengfei Wu, Bing Wang, Yating Xiao, Xinxin Gu, Yongbiao Wan, Ming Li, Yongfeng Lin, Wei Gao, Xiaoran Wei, Juntong Wei, Yuxin Zheng +LICENSE: CC BY +COPYRIGHT: Qingdao University (QDU) +COMMENT: CONFIDENCE Probable structure (Level 2b) +CH$NAME: fluoro(phenoxy)phosphinic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H6FO3P +CH$EXACT_MASS: 176.003800 +CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)F +CH$IUPAC: InChI=1S/C6H6FO3P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,8,9) +CH$LINK: INCHIKEY PGFQVSUSZHWQKV-UHFFFAOYSA-N +AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 Column (1.9 μm, 2.1×100 mm) +AC$CHROMATOGRAPHY: FLOW_GRADIENT 5/95 at 0-1 min, 80/20 at 1.5-4 min, 100/0 at 4.1-8 min, 5/95 at 10 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.83 min +AC$CHROMATOGRAPHY: SOLVENT A methanol +AC$CHROMATOGRAPHY: SOLVENT B water with 0.1% formic acid +MS$FOCUSED_ION: PRECURSOR_M/Z 174.9960 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-00fr-5900000000-960c224c3d73e55f263d +PK$NUM_PEAK: 189 +PK$PEAK: m/z int. rel.int. + 40.1252 4751 1 + 41.0031 16099 4 + 41.0527 5290 1 + 41.9336 4685 1 + 41.9984 6362 2 + 43.0188 46451 12 + 43.2019 5549 1 + 43.6372 4886 1 + 43.7493 7643 2 + 44.9981 43478 11 + 45.2870 4907 1 + 46.5494 4391 1 + 47.0935 4441 1 + 47.1118 4514 1 + 47.3651 4555 1 + 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175.0890 7883 2 + 175.0972 165447 43 + 175.1124 39664 10 + 175.9995 133639 34 + 176.0348 13407 3 + 176.0463 42197 11 + 176.0793 7027 2 + 176.1002 8650 2 + 184.8509 4945 1 + 195.3609 5264 1 +// diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00013.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00013.txt new file mode 100644 index 00000000000..8ebc26bc904 --- /dev/null +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00013.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-Qingdao_University-QDU00013 +RECORD_TITLE: o-hexyl methylfluorophosphonate; LC-ESI-QFT; MS2; CE: 21 eV; [M-H]- +DATE: 2025.12.10 +AUTHORS: Cuili Zhang, Hongna Zhang, Pengfei Wu, Bing Wang, Yating Xiao, Xinxin Gu, Yongbiao Wan, Ming Li, Yongfeng Lin, Wei Gao, Xiaoran Wei, Juntong Wei, Yuxin Zheng +LICENSE: CC BY +COPYRIGHT: Qingdao University (QDU) +COMMENT: CONFIDENCE Probable structure (Level 2b) +CH$NAME: o-hexyl methylfluorophosphonate +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C7H16FO3P +CH$EXACT_MASS: 198.082100 +CH$SMILES: CCCCCCCOP(=O)(O)F +CH$IUPAC: InChI=1S/C7H16FO3P/c1-2-3-4-5-6-7-11-12(8,9)10/h2-7H2,1H3,(H,9,10) +CH$LINK: INCHIKEY JGUVFRFGUIUVGQ-UHFFFAOYSA-N +AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 21 eV +AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 Column (1.9 μm, 2.1×100 mm) +AC$CHROMATOGRAPHY: FLOW_GRADIENT 5/95 at 0-1 min, 80/20 at 1.5-4 min, 100/0 at 4.1-8 min, 5/95 at 10 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.48 min +AC$CHROMATOGRAPHY: SOLVENT A methanol +AC$CHROMATOGRAPHY: SOLVENT B water with 0.1% formic acid +MS$FOCUSED_ION: PRECURSOR_M/Z 197.0741 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +PK$SPLASH: splash10-002b-9100000000-f49a28689b6fef71ff4b +PK$NUM_PEAK: 99 +PK$PEAK: m/z int. rel.int. + 44.9980 737 4 + 45.2127 582 3 + 45.9933 597 3 + 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2-(butoxymethoxy)-2-(fluorohydroxyphosphoryloxy)acetic acid; LC-ESI-QFT; MS2; CE: 15 eV; [M-H]- +DATE: 2025.12.10 +AUTHORS: Cuili Zhang, Hongna Zhang, Pengfei Wu, Bing Wang, Yating Xiao, Xinxin Gu, Yongbiao Wan, Ming Li, Yongfeng Lin, Wei Gao, Xiaoran Wei, Juntong Wei, Yuxin Zheng +LICENSE: CC BY +COPYRIGHT: Qingdao University (QDU) +COMMENT: CONFIDENCE Tentative candidate (Level 3) +CH$NAME: 2-(butoxymethoxy)-2-(fluorohydroxyphosphoryloxy)acetic acid +CH$COMPOUND_CLASS: N/A +CH$FORMULA: C6H12FO5P +CH$EXACT_MASS: 214.040600 +CH$SMILES: OP(OC(COCCCC)=O)(F)=O +CH$IUPAC: InChI=1S/C6H12FO5P/c1-2-3-4-11-5-6(8)12-13(7,9)10/h2-5H2,1H3,(H,9,10) +CH$LINK: INCHIKEY GVQNVXICGHLXAI-UHFFFAOYSA-N +AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV +AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 Column (1.9 μm, 2.1×100 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214.0798 20188 5 + 214.0951 4275 1 + 214.1080 21283 5 + 214.1161 13497 3 + 215.0016 4220 1 + 215.0096 12467 3 + 215.0192 7813 2 + 215.0556 3923 1 + 227.9412 3641 1 + 233.0481 3878 1 +// From 76a6df68f672f6fc7b280b89f881d98cd8ae7e2a Mon Sep 17 00:00:00 2001 From: meier-rene Date: Tue, 13 Jan 2026 13:41:08 +0000 Subject: [PATCH 2/2] chore: PR with post-updated records --- Qingdao_University/MSBNK-Qingdao_University-QDU00001.txt | 1 + Qingdao_University/MSBNK-Qingdao_University-QDU00003.txt | 1 + Qingdao_University/MSBNK-Qingdao_University-QDU00004.txt | 1 + Qingdao_University/MSBNK-Qingdao_University-QDU00005.txt | 1 + Qingdao_University/MSBNK-Qingdao_University-QDU00006.txt | 1 + Qingdao_University/MSBNK-Qingdao_University-QDU00007.txt | 1 + Qingdao_University/MSBNK-Qingdao_University-QDU00009.txt | 1 + Qingdao_University/MSBNK-Qingdao_University-QDU00010.txt | 1 + Qingdao_University/MSBNK-Qingdao_University-QDU00011.txt | 1 + Qingdao_University/MSBNK-Qingdao_University-QDU00012.txt | 1 + 10 files changed, 10 insertions(+) diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00001.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00001.txt index 1e85a56f369..5c4cc167384 100644 --- a/Qingdao_University/MSBNK-Qingdao_University-QDU00001.txt +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00001.txt @@ -12,6 +12,7 @@ CH$EXACT_MASS: 194.070800 CH$SMILES: CCOP(=O)(OCC)OC(=C)C CH$IUPAC: InChI=1S/C7H15O4P/c1-5-9-12(8,10-6-2)11-7(3)4/h3,5-6H2,1-2,4H3 CH$LINK: INCHIKEY PSIRYXWQEOZQRA-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00003.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00003.txt index 83e80f11f4c..19bae40446d 100644 --- a/Qingdao_University/MSBNK-Qingdao_University-QDU00003.txt +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00003.txt @@ -12,6 +12,7 @@ CH$EXACT_MASS: 182.070800 CH$SMILES: CCCCOP(=O)(O)OCC CH$IUPAC: InChI=1S/C6H15O4P/c1-3-5-6-10-11(7,8)9-4-2/h3-6H2,1-2H3,(H,7,8) CH$LINK: INCHIKEY OYUDTSOHULXQEL-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00004.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00004.txt index 0d398611789..3656442c99e 100644 --- a/Qingdao_University/MSBNK-Qingdao_University-QDU00004.txt +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00004.txt @@ -12,6 +12,7 @@ CH$EXACT_MASS: 196.086500 CH$SMILES: CCCCOP(=O)(O)OCCC CH$IUPAC: InChI=1S/C7H17O4P/c1-3-5-7-11-12(8,9)10-6-4-2/h3-7H2,1-2H3,(H,8,9) CH$LINK: INCHIKEY GPBCXXQDAKRVAS-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00005.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00005.txt index 903102939a3..141bdc4b268 100644 --- a/Qingdao_University/MSBNK-Qingdao_University-QDU00005.txt +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00005.txt @@ -12,6 +12,7 @@ CH$EXACT_MASS: 168.055100 CH$SMILES: CCCOP(=O)(O)OCC CH$IUPAC: InChI=1S/C5H13O4P/c1-3-5-9-10(6,7)8-4-2/h3-5H2,1-2H3,(H,6,7) CH$LINK: INCHIKEY MNKNAPFEXFDRAP-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00006.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00006.txt index 0c6049afb34..b5e3545e1c0 100644 --- a/Qingdao_University/MSBNK-Qingdao_University-QDU00006.txt +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00006.txt @@ -12,6 +12,7 @@ CH$EXACT_MASS: 238.133400 CH$SMILES: CCCCCCCCOP(=O)(O)OCC CH$IUPAC: InChI=1S/C10H23O4P/c1-3-5-6-7-8-9-10-14-15(11,12)13-4-2/h3-10H2,1-2H3,(H,11,12) CH$LINK: INCHIKEY CWNLLWATKFUNON-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00007.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00007.txt index d45e7d0afa5..83471b46cfc 100644 --- a/Qingdao_University/MSBNK-Qingdao_University-QDU00007.txt +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00007.txt @@ -12,6 +12,7 @@ CH$EXACT_MASS: 210.102100 CH$SMILES: CCCCOP(=O)(O)OCCCC CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00009.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00009.txt index 4187c2cacd1..9b64c596ade 100644 --- a/Qingdao_University/MSBNK-Qingdao_University-QDU00009.txt +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00009.txt @@ -12,6 +12,7 @@ CH$EXACT_MASS: 142.019500 CH$SMILES: CCCOP(=O)(O)F CH$IUPAC: InChI=1S/C3H8FO3P/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H,5,6) CH$LINK: INCHIKEY PZJSVHARXVPCTD-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00010.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00010.txt index 333a392ac4e..9b0e54cf6de 100644 --- a/Qingdao_University/MSBNK-Qingdao_University-QDU00010.txt +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00010.txt @@ -12,6 +12,7 @@ CH$EXACT_MASS: 170.050800 CH$SMILES: CCCOP(=O)(OCC)F CH$IUPAC: InChI=1S/C5H12FO3P/c1-3-5-9-10(6,7)8-4-2/h3-5H2,1-2H3 CH$LINK: INCHIKEY FYEVDJVVTNKXLQ-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00011.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00011.txt index c5f8ced9620..3ac6546daf6 100644 --- a/Qingdao_University/MSBNK-Qingdao_University-QDU00011.txt +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00011.txt @@ -12,6 +12,7 @@ CH$EXACT_MASS: 184.066500 CH$SMILES: CCCOP(=O)(OCCC)F CH$IUPAC: InChI=1S/C6H14FO3P/c1-3-5-9-11(7,8)10-6-4-2/h3-6H2,1-2H3 CH$LINK: INCHIKEY CLKGIOYRLWWQNR-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0000408; Organic compounds; Organic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00012.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00012.txt index 66b58af6afa..5d43e2dab18 100644 --- a/Qingdao_University/MSBNK-Qingdao_University-QDU00012.txt +++ b/Qingdao_University/MSBNK-Qingdao_University-QDU00012.txt @@ -12,6 +12,7 @@ CH$EXACT_MASS: 176.003800 CH$SMILES: C1=CC=C(C=C1)OP(=O)(O)F CH$IUPAC: InChI=1S/C6H6FO3P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,8,9) CH$LINK: INCHIKEY PGFQVSUSZHWQKV-UHFFFAOYSA-N +CH$LINK: ChemOnt CHEMONTID:0004742; Organic compounds; Benzenoids; Benzene and substituted derivatives; Phenoxy compounds AC$INSTRUMENT: Thermo Scientific Orbitrap Exploris 480 Quadrupole Orbitrap MS AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2