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Merged
meier-rene merged 3 commits into from
Jan 13, 2026
Merged

Post-Update records #367

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88e8607
14 spectra from Qingdao_University (#365)
meier-rene Jan 13, 2026
76a6df6
chore: PR with post-updated records
meier-rene Jan 13, 2026
9019315
Merge branch 'dev' into post-update-records-20260113-134107-20958775708
meier-rene Jan 13, 2026
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1 change: 1 addition & 0 deletions Qingdao_University/MSBNK-Qingdao_University-QDU00001.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions Qingdao_University/MSBNK-Qingdao_University-QDU00003.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions Qingdao_University/MSBNK-Qingdao_University-QDU00004.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions Qingdao_University/MSBNK-Qingdao_University-QDU00005.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions Qingdao_University/MSBNK-Qingdao_University-QDU00006.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions Qingdao_University/MSBNK-Qingdao_University-QDU00007.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions Qingdao_University/MSBNK-Qingdao_University-QDU00009.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions Qingdao_University/MSBNK-Qingdao_University-QDU00010.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions Qingdao_University/MSBNK-Qingdao_University-QDU00011.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions Qingdao_University/MSBNK-Qingdao_University-QDU00012.txt
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Expand Up @@ -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
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