ACCESSION: MSBNK-ISAS_Dortmund-IA000452
RECORD_TITLE: 15-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_1min0208.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 15-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: C(\CC)=C\CC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+
CH$LINK: CHEBI CHEBI:72627
CH$LINK: LIPIDMAPS LMFA03070032
CH$LINK: INCHIKEY WLKCSMCLEKGITB-XWJJKCKWSA-N
CH$LINK: PUBCHEM CID:16061131

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$SPLASH: splash10-0a4i-5981000000-e9dd3e14a75d8591a9b7
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013444338647034 59.014 59.0135 -0.9431969459280999
  111.0815401629609 111.082 111.0817 -1.4389142323852084
  121.10216502381185 121.102 121.1024 -1.9403099207265477
  147.11794479794423 147.118 147.118 -0.3752229894509038
  175.1489694250391 175.149 175.1493 -1.8873895636644036
  219.13939010729572 219.139 219.1392 0.8675184346011928
  248.14237229634296 248.142 248.1419 1.9033316943364402
  255.2114501546555 255.212 255.2119 -1.762634675507508
  299.20201997022946 299.202 299.2017 1.0694131398349975
  317.21212341692325 precursor 317.212218484909 -0.2996983727790344
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.013444338647034 1861.33295 999
  111.0815401629609 388.84027 236
  121.10216502381185 1011.1839999999999 570
  147.11794479794423 695.2273 368
  175.1489694250391 946.7939333333334 514
  219.13939010729572 809.19495 459
  248.14237229634296 186.0028 109
  255.2114501546555 1101.94076 620
  299.20201997022946 682.53701 354
  317.21212341692325 358.296442 193
//