ACCESSION: MSBNK-ISAS_Dortmund-IA000131
RECORD_TITLE: 15-HEPE; 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_0000139.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE 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$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$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$FOCUSED_ION: BASE_PEAK 317.2122
MS$FOCUSED_ION: PRECURSOR_M/Z 317.2122
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0ar1-2791000000-59b22607ef5c3b67b3d3
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01351909637451 59.014 59.0135 0.32359332205693886
  111.08169364929199 111.082 111.0817 -0.05717150534874713
  121.1024055480957 121.102 121.1024 0.045813259689253705
  147.1180862426758 147.118 147.118 0.5862143027111041
  175.14934844970702 175.149 175.1493 0.27661947276056215
  219.13920822143555 219.139 219.1392 0.037516955244214424
  248.1418785095215 248.142 248.1419 -0.0866056015054798
  255.2120132446289 255.212 255.2119 0.44372785474369286
  299.20177001953124 299.202 299.2017 0.23402116777196197
  317.2122207641602 precursor 317.212218484909 0.007185256543674063
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01351909637451 4595127.34 613
  111.08169364929199 2423950.585 323
  121.1024055480957 4045981.4300000006 539
  147.1180862426758 2238287.135 298
  175.14934844970702 6165449.45 822
  219.13920822143555 6689796.975 893
  248.1418785095215 1331770.7600000002 177
  255.2120132446289 7475102.625 999
  299.20177001953124 2718554.1599999997 363
  317.2122207641602 2927177.7050000005 390
//