ACCESSION: MSBNK-ISAS_Dortmund-IA000130
RECORD_TITLE: 15-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_0000139.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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$SPLASH: splash10-014i-0294000000-c741d3b3a5cd20540e1d
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.0135250999814 59.014 59.0135 0.42532609315322645
  111.08167775472005 111.082 111.0817 -0.20026052847410597
  121.10241008940197 121.102 121.1024 0.08331298115308261
  147.11810012090774 147.118 147.118 0.6805483200090912
  175.14934648786272 175.149 175.1493 0.26541848989602485
  219.13914707728796 219.139 219.1392 -0.24150271627254946
  248.1418740408761 248.142 248.1419 -0.10461402881382059
  255.21197073800224 255.212 255.2119 0.2771736044359794
  299.20173717680433 299.202 299.2017 0.12425331907817515
  317.21215093703495 precursor 317.212218484909 -0.2129422200066463
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0135250999814 1230908.4857142859 37
  111.08167775472005 1578059.747619048 48
  121.10241008940197 3520559.5238095233 107
  147.11810012090774 2225543.9142857147 68
  175.14934648786272 10211046.38095238 313
  219.13914707728796 28337279.523809522 868
  248.1418740408761 6819701.642857143 209
  255.21197073800224 20142061.14285714 617
  299.20173717680433 14139982.761904761 433
  317.21215093703495 32582794.57142857 999
//