ACCESSION: MSBNK-ISAS_Dortmund-IA000042
RECORD_TITLE: 9-HEPE; 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_0001279.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 9-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: C(\CC)=C\C/C=C\C/C=C\CC(/C=C/C=C\CCCC(=O)O)O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/b4-3-,7-6-,11-9-,13-10-,17-14+
CH$LINK: CHEBI CHEBI:89570
CH$LINK: LIPIDMAPS LMFA03070029
CH$LINK: INCHIKEY OXOPDAZWPWFJEW-IMCWFPBLSA-N
CH$LINK: PUBCHEM CID:16061129

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$FOCUSED_ION: BASE_PEAK 317.2122
MS$FOCUSED_ION: PRECURSOR_M/Z 317.2122
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-9200000000-968c330f9b550afb6576
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013449276194855 59.013 59.0133 2.5295347803285604
  69.03429951387294 69.034 69.0342 1.4415155521977718
  123.08151469511144 123.082 123.0816 -0.6930758825978137
  139.07640434713926 139.076 139.0764 0.03125720280104133
  149.1334623448989 149.133 149.1334 0.4180478611928974
  167.07130432128906 167.071 167.0713 0.025864939427582098
  177.12837039723115 177.128 177.1284 -0.1671260443897942
  255.2116537655101 255.212 255.2117 -0.18116132566514268
  299.201857622932 299.201 299.2014 1.5294812524507944
  317.2124813304228 precursor 317.212218484909 0.8286109376930393
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.013449276194855 1016325.0441176471 394
  69.03429951387294 2574271.935294118 998
  123.08151469511144 511199.59705882357 198
  139.07640434713926 113518.51999999999 43
  149.1334623448989 374289.5258823529 145
  167.07130432128906 117197.12388235296 45
  177.12837039723115 60003.767705882354 23
  255.2116537655101 120324.19682352943 46
  299.201857622932 15175.97494117647 5
  317.2124813304228 16211.953176470586 6
//