ACCESSION: MSBNK-ISAS_Dortmund-IA000103
RECORD_TITLE: 9(10)-EpOME-[d4]; LC-ESI-QFT; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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$SPLASH: splash10-0002-0190000000-a4ba0672ff580ac02b0d
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01354217529297 59.013 59.0133 4.1037409019284175
  172.10900740189985 172.109 172.1089 0.6240345493603563
  185.11525934392756 185.115 185.115 1.4009881832791682
  198.15792541503907 198.158 198.1579 0.1282565017612633
  280.23581764914775 280.236 280.2357 0.4198221272978939
  281.24189897017044 281.242 281.2418 0.35190419931368716
  299.2522083629261 precursor 299.252975530909 -2.5636102080536314
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.01354217529297 2919.2788 0
  172.10900740189985 703604.589090909 160
  185.11525934392756 15649.162090909093 3
  198.15792541503907 3937.48186 0
  280.23581764914775 376528.63999999996 86
  281.24189897017044 917772.1354545455 210
  299.2522083629261 4368103.481818181 998
//