MassBank Record: IA000109



 PGB2-[d4]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000109
RECORD_TITLE: PGB2-[d4]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]1-
DATE: 2018.11.21
AUTHORS: , Nils Hoffmann, Dominik Kopczynski, Bing Peng
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2019, Leibniz Institut fuer Analytische Wissenschaften - ISAS - e.V., Dortmund, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: NATIVE_RUN_ID QExHF03_NM_0000151.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: PGB2-[d4] CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C20H30O4 CH$EXACT_MASS: 334.21441 CH$SMILES: CCCCC[C@H](O)\C=C\C1=C(C\C=C/CCCC(O)=O)C(=O)CC1 CH$IUPAC: InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1 CH$LINK: CHEBI CHEBI:28099 CH$LINK: LIPIDMAPS LMFA03010018 CH$LINK: INCHIKEY PRFXRIUZNKLRHM-HKVRTXJWSA-N CH$LINK: PUBCHEM CID:5280881
AC$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523] AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE AC$MASS_SPECTROMETRY: RESOLUTION 30.000
MS$FOCUSED_ION: BASE_PEAK 337.2324 MS$FOCUSED_ION: PRECURSOR_M/Z 337.2324 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-000i-0019000000-cc0ded63f9d38223294b PK$ANNOTATION: m/z annotation exact_mass error(ppm) 57.034247970581056 57.034 57.0342 0.8410844906430466 113.0973388671875 113.097 113.0973 0.3436614976293779 167.13810501098632 167.138 167.1381 0.02998111334026024 179.1380813598633 179.138 179.1381 -0.10405456308456577 211.12796936035156 211.128 211.128 -0.14512356685708594 239.1591484069824 239.159 239.1592 -0.21572666899947338 275.23191833496094 275.232 275.2319 0.0666164094405546 319.2216598510742 319.222 319.2217 -0.12577129242687407 337.2322021484375 precursor 337.232240090909 -0.11251140008934732 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 57.034247970581056 303468.58249999996 0 113.0973388671875 8008774.375 25 167.13810501098632 2852382.4200000004 8 179.1380813598633 2.42244932E7 75 211.12796936035156 1.89394732E7 59 239.1591484069824 2.09560374E7 65 275.23191833496094 7328184.6 22 319.2216598510742 2.92443395E7 91 337.2322021484375 3.199420608E8 999 //

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