ACCESSION: MSBNK-ISAS_Dortmund-IA000105
RECORD_TITLE: 9(10)-EpOME-[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_0001355.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 9(10)-EpOME-[d4]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₁₈H₃₂O₃
CH$EXACT_MASS: 296.23514
CH$SMILES: CCCCC\C=C/CC1OC1CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7-
CH$LINK: CHEBI CHEBI:34494
CH$LINK: LIPIDMAPS LMFA02000037
CH$LINK: INCHIKEY FBUKMFOXMZRGRB-YFHOEESVSA-N
CH$LINK: PUBCHEM CID:6246154

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$FOCUSED_ION: BASE_PEAK 299.253
MS$FOCUSED_ION: PRECURSOR_M/Z 299.253
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0089-0690000000-a6ad914792df1367c6c3
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01350090720437 59.013 59.0133 3.404439412249782
  172.10900185324928 172.109 172.1089 0.5917953649359494
  185.11519414728338 185.115 185.115 1.0487928226863674
  198.15786743164062 198.158 198.1579 -0.16435559413549358
  280.23586203835225 280.236 280.2357 0.5782216622088798
  281.241923939098 281.242 281.2418 0.4406851968639025
  299.2524580522017 precursor 299.252975530909 -1.7292349604050337
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.01350090720437 38915.05418181818 60
  172.10900185324928 633343.9418181818 982
  185.11519414728338 61498.08818181818 94
  198.15786743164062 2589.3015333333337 4
  280.23586203835225 202194.9 313
  281.241923939098 645709.2227272728 999
  299.2524580522017 183272.94454545455 283
//