diff --git a/Qingdao_University/MSBNK-Qingdao_University-QDU00001.txt b/Qingdao_University/MSBNK-Qingdao_University-QDU00001.txt index 1e85a56f36..5c4cc16738 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 83e80f11f4..19bae40446 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 0d39861178..3656442c99 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 903102939a..141bdc4b26 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 0c6049afb3..b5e3545e1c 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 d45e7d0afa..83471b46cf 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 4187c2cacd..9b64c596ad 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 333a392ac4..9b0e54cf6d 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 c5f8ced962..3ac6546daf 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 66b58af6af..5d43e2dab1 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