ACCESSION: MSBNK-ISAS_Dortmund-IA000386
RECORD_TITLE: 9-HEPE; LC-ESI-QTOF; MS2; CE: 20.0; R=N/A; [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 STD_neg_MSMS_1min0128.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 317.212188720703
MS$FOCUSED_ION: PRECURSOR_M/Z 317.212188720703
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-9710000000-b93826e40f5ff0dccf41
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  69.03439491174882 69.034 69.0342 2.823408525249928
  123.08151213874211 123.082 123.0816 -0.7138455942480113
  139.0765006932056 139.076 139.0764 0.7240136038500198
  149.1333466971062 149.133 149.1334 -0.3574175456582833
  167.0710641069362 167.071 167.0713 -1.4119304979517746
  177.12873308399327 177.128 177.1284 1.8804663354633728
  255.21220736866195 255.212 255.2117 1.988030572018759
  299.2017920518898 299.201 299.2014 1.3103277250847731
  317.2128771695014 precursor 317.212218484909 2.0764792589703123
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  69.03439491174882 7779.9465 999
  123.08151213874211 2057.0827 267
  139.0765006932056 634.16641 80
  149.1333466971062 2174.235933333333 293
  167.0710641069362 783.86865 111
  177.12873308399327 470.05293500000005 58
  255.21220736866195 934.986236 124
  299.2017920518898 176.702875 22
  317.2128771695014 489.50252666666665 64
//