ACCESSION: MSBNK-ISAS_Dortmund-IA000132
RECORD_TITLE: 15-HEPE; LC-ESI-QFT; MS2; CE: 40.0; 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 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$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$SPLASH: splash10-0a4i-9820000000-83f8dcf7787328b2c8ba
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01351375579834 59.014 59.0135 0.23309578891833493
  111.08168182373046 111.082 111.0817 -0.16362973855401414
  121.10239601135254 121.102 121.1024 -0.032936155384786926
  147.11809997558595 147.118 147.118 0.6795605292520441
  175.14935379028321 175.149 175.1493 0.3071110372251361
  219.13915557861327 219.139 219.1392 -0.20270853734508493
  248.14178721110025 248.142 248.1419 -0.4545338765124752
  255.2120216369629 255.212 255.2119 0.47661164262495925
  299.2019012451172 299.202 299.2017 0.6726068641015617
  317.2123458862305 precursor 317.212218484909 0.40162803970668304
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01351375579834 7132869.4 999
  111.08168182373046 1566774.935 219
  121.10239601135254 2021372.33 283
  147.11809997558595 1661630.1299999994 233
  175.14935379028321 1383379.345 193
  219.13915557861327 665820.4615 93
  248.14178721110025 49267.77783333333 6
  255.2120216369629 1101259.8534999997 154
  299.2019012451172 217863.50620000003 30
  317.2123458862305 141077.99325 20
//