ACCESSION: MSBNK-ISAS_Dortmund-IA000109
RECORD_TITLE: PGB2-[d4]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]-
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]-

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 24224493.2 75
  211.12796936035156 18939473.2 59
  239.1591484069824 20956037.4 65
  275.23191833496094 7328184.6 22
  319.2216598510742 29244339.5 91
  337.2322021484375 319942060.8 999
//