ACCESSION: MSBNK-ISAS_Dortmund-IA000104
RECORD_TITLE: 9(10)-EpOME-[d4]; LC-ESI-QFT; MS2; CE: 30.0; 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 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-008a-0390000000-ea1eeab351a32e6e42c6
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.0134936246005 59.013 59.0133 3.2810332670123756
  172.1089949174361 172.109 172.1089 0.5514963844054406
  185.11518721147016 185.115 185.115 1.0113252311339413
  198.15792014382103 198.158 198.1579 0.10165540213428548
  280.2358287464489 280.236 280.2357 0.45942201102564034
  281.2418379350142 281.242 281.2418 0.1348839830798271
  299.2523886940696 precursor 299.252975530909 -1.961005862529644
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.0134936246005 20841.707272727275 14
  172.1089949174361 1078311.0799999998 764
  185.11518721147016 59937.779454545445 42
  198.15792014382103 5935.710336363637 4
  280.2358287464489 483592.59454545454 342
  281.2418379350142 1412618.0772727272 999
  299.2523886940696 1148877.46 813
//