ACCESSION: MSBNK-ISAS_Dortmund-IA000413
RECORD_TITLE: 9(10)-EpOME-[d4]; LC-ESI-QTOF; MS2; CE: 20.0; R=N/A; [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 STD_neg_MSMS_1min0124.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 299.252990722656
MS$FOCUSED_ION: PRECURSOR_M/Z 299.252990722656
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0089-0590000000-035894cee0d255fb2ac2
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01321637713309 59.013 59.0133 -1.4170172980270106
  172.10843067186278 172.109 172.1089 -2.726925436294384
  185.11431058175285 185.115 185.115 -3.724270033123025
  198.1569582187913 198.158 198.1579 -4.752680608361154
  280.23603084351066 280.236 280.2357 1.1805901626854358
  281.24156810089863 281.242 281.2418 -0.8245541786068578
  299.252791248842 precursor 299.252975530909 -0.6158069660855282
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.01321637713309 444.116455 72
  172.10843067186278 4535.00878 732
  185.11431058175285 702.3817833333334 110
  198.1569582187913 161.00076 24
  280.23603084351066 1809.43154 305
  281.24156810089863 5868.697383333333 999
  299.252791248842 2030.7087 352
//