ACCESSION: MSBNK-ISAS_Dortmund-IA000067
RECORD_TITLE: 9-HETE; 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_0001291.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 9-HETE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCC\C=C/C\C=C/CC(O)\C=C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+
CH$LINK: CHEBI CHEBI:72786
CH$LINK: LIPIDMAPS LMFA03060089
CH$LINK: INCHIKEY KATOYYZUTNAWSA-OIZRIKEUSA-N
CH$LINK: PUBCHEM CID:14123398

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$FOCUSED_ION: BASE_PEAK 319.2279
MS$FOCUSED_ION: PRECURSOR_M/Z 319.2279
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0309000000-2575952152ae49e9e9bb
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01348743438721 59.013 59.0133 3.17613804356058
  69.03433265686036 69.034 69.0342 1.9216107429811404
  123.08155670166016 123.082 123.0815 0.4606838570442595
  139.07645416259766 139.076 139.0764 0.38944492127755104
  167.071337890625 167.071 167.0712 0.8253404835507678
  179.14410629272462 179.144 179.144 0.5933367827218217
  203.18043670654296 203.180 203.1804 0.1806598617635947
  257.22743530273436 257.228 257.2275 -0.2515176862717386
  301.2171661376953 301.217 301.217 0.5515548436109563
  319.22754058837893 precursor 319.227868554909 -1.02737436915661
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01348743438721 193033.96149999998 5
  69.03433265686036 2858408.9850000003 74
  123.08155670166016 3029722.4 78
  139.07645416259766 1663053.1849999998 43
  167.071337890625 6241682.55 162
  179.14410629272462 3019558.255 78
  203.18043670654296 349607.2115 9
  257.22743530273436 1907740.395 49
  301.2171661376953 1743725.7100000002 45
  319.22754058837893 38470266.6 999
//