ACCESSION: MSBNK-ISAS_Dortmund-IA000028
RECORD_TITLE: 12-HEPE; 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_0001281.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 12-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: C(\CC)=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)O)O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1
CH$LINK: CHEBI CHEBI:88345
CH$LINK: LIPIDMAPS LMFA03070008
CH$LINK: INCHIKEY MCRJLMXYVFDXLS-UOLHMMFFSA-N
CH$LINK: PUBCHEM CID:5283191

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

PK$SPLASH: splash10-016r-0659000000-45aa37ca622474a7f917
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01345666249593 59.013 59.0133 2.6546981092399826
  107.08661142985027 107.087 107.0866 0.10673464519545413
  135.1179110209147 135.118 135.1179 0.081565171763797
  163.1128412882487 163.113 163.1127 0.8662001714662955
  179.10764185587564 179.108 179.1077 -0.3246321869081681
  208.11036809285483 208.110 208.1104 -0.1533183597782283
  255.21164067586264 255.212 255.2117 -0.23245069633304616
  273.2222951253255 273.222 273.2224 -0.38384361777232184
  299.2013473510742 299.201 299.2014 -0.17596483759605766
  317.2117691040039 precursor 317.212218484909 -1.4166569851179196
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01345666249593 48892.78125 15
  107.08661142985027 93465.10866666667 29
  135.1179110209147 272515.0066666667 84
  163.1128412882487 138442.9075833333 43
  179.10764185587564 1874440.2666666666 583
  208.11036809285483 455431.25083333324 141
  255.21164067586264 780209.7283333334 243
  273.2222951253255 123361.34125000001 38
  299.2013473510742 710506.835 221
  317.2117691040039 3206083.3249999997 999
//