ACCESSION: MSBNK-ISAS_Dortmund-IA000111
RECORD_TITLE: PGB2-[d4]; LC-ESI-QFT; MS2; CE: 40.0; 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 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$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$SPLASH: splash10-03g0-0941000000-b635d18324c2b9898436
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  57.03422374725342 57.034 57.0342 0.4163686598482121
  113.09733085632324 113.097 113.0973 0.27282988398508673
  167.13810806274415 167.138 167.1381 0.0482400130914241
  179.13808822631836 179.138 179.1381 -0.06572405116038549
  211.1280303955078 211.128 211.128 0.14396720390756873
  239.15916900634767 239.159 239.1592 -0.1295942298778548
  275.2319625854492 275.232 275.2319 0.22739169850134297
  319.2217193603516 319.222 319.2217 0.060648607422509625
  337.2323928833008 precursor 337.232240090909 0.453077652813284
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.03422374725342 10684364.175 185
  113.09733085632324 57201811.2 999
  167.13810806274415 11355591.6 198
  179.13808822631836 45996165.4 800
  211.1280303955078 6476003.14 112
  239.15916900634767 38552741.5 669
  275.2319625854492 6019550.29 104
  319.2217193603516 13566329.925 234
  337.2323928833008 11410716.325 197
//