ACCESSION: MSBNK-ISAS_Dortmund-IA000385
RECORD_TITLE: 9-HEPE; LC-ESI-QTOF; MS2; CE: 10.0; 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 10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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$SPLASH: splash10-014i-1419000000-ba1593679c671215b7f4
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01312446868815 59.013 59.0133 -2.9744364719496765
  69.03385560082131 69.034 69.0342 -4.988819725392223
  123.08128895556061 123.082 123.0816 -2.5271400386853524
  139.07611242271443 139.076 139.0764 -2.0677648082344313
  149.1330949456369 149.133 149.1334 -2.045513366397812
  167.0709018586305 167.071 167.0713 -2.3830626176714365
  177.12842322955555 177.128 177.1284 0.13114529094152483
  255.211375134235 255.212 255.2117 -1.272926613509522
  299.20163016705953 299.201 299.2014 0.7692713322334681
  317.211746214843 precursor 317.212218484909 -1.4888142337005097
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01312446868815 488.23954 14
  69.03385560082131 4512.6934 132
  123.08128895556061 3327.2279 100
  139.07611242271443 1402.2799666666667 42
  149.1330949456369 5214.37454 158
  167.0709018586305 6051.068666666666 184
  177.12842322955555 1015.5326 29
  255.211375134235 3361.1911333333333 102
  299.20163016705953 1624.0348749999998 49
  317.211746214843 32743.6838 999
//