ACCESSION: MSBNK-ISAS_Dortmund-IA000068
RECORD_TITLE: 9-HETE; 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_0001291.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 9-HETE
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-014i-6924000000-9c62236e24536a50d1dd
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013479995727536 59.013 59.0133 3.050087480925229
  69.03432846069336 69.034 69.0342 1.8608268562672001
  123.08155555725098 123.082 123.0815 0.4513858782278858
  139.07645721435546 139.076 139.0764 0.4113879526797157
  167.07133712768555 167.071 167.0712 0.8207739307689298
  179.14410247802735 179.144 179.144 0.5720427552041544
  203.1804557800293 203.180 203.1804 0.27453449892409343
  257.2274200439453 257.228 257.2275 -0.3108378952793291
  301.2171463012695 301.217 301.217 0.4857005731639033
  319.2276138305664 precursor 319.227868554909 -0.7979389259681595
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.013479995727536 1162142.985 192
  69.03432846069336 6017558.775 998
  123.08155555725098 3361364.4250000007 558
  139.07645721435546 1421321.0699999998 235
  167.07133712768555 2979555.09 494
  179.14410247802735 2310063.245 383
  203.1804557800293 810922.0625 134
  257.2274200439453 2184867.23 362
  301.2171463012695 1247118.8900000004 207
  319.2276138305664 4169233.315 692
//