ACCESSION: MSBNK-ISAS_Dortmund-IA000414
RECORD_TITLE: 9(10)-EpOME-[d4]; LC-ESI-QTOF; MS2; CE: 30.0; 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 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$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$SPLASH: splash10-00e9-0940000000-b9c5c015a554ea9b4d76
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  172.10881819121735 172.109 172.1089 -0.47533150611659253
  185.11524918592076 185.115 185.115 1.346114149164243
  280.2358263737697 280.236 280.2357 0.4509552841313485
  281.2420734764576 281.242 281.2418 0.9723890887043024
  299.2528135909608 precursor 299.252975530909 -0.5411473283648562
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  172.10881819121735 706.93079 999
  185.11524918592076 242.25760666666667 321
  280.2358263737697 48.905823 75
  281.2420734764576 386.3149 434
  299.2528135909608 75.25 68
//