ACCESSION: MSBNK-ISAS_Dortmund-IA000356
RECORD_TITLE: 18-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_1min0199.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 18-HEPE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₀O₃
CH$EXACT_MASS: 318.21949
CH$SMILES: C(CC)(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
CH$IUPAC: InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-,13-11-,17-15+
CH$LINK: CHEBI CHEBI:72802
CH$LINK: LIPIDMAPS LMFA03070033
CH$LINK: INCHIKEY LRWYBGFSVUBWMO-UXNZXXPISA-N
CH$LINK: PUBCHEM CID:16061132

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$SPLASH: splash10-0ab9-9181000000-6290d752f54906990441
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013480055193284 59.014 59.0135 -0.3379702394115799
  71.04987351286115 71.050 71.0501 -3.1877103458456437
  161.13397928977545 161.134 161.1337 1.7332797265118065
  201.16520063917946 201.165 201.1651 0.5002815073078332
  215.18041756965232 215.181 215.1806 -0.8478010921299115
  255.21177512360873 255.212 255.212 -0.8811356490195088
  259.17026925120894 259.170 259.1704 -0.5044896756600848
  273.22319552146695 273.222 273.2224 2.911626085398018
  299.2012261392512 299.202 299.2018 -1.917972247402451
  317.2124793373266 precursor 317.212218484909 0.8223277742965102
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.013480055193284 1624.8791 992
  71.04987351286115 1551.179434 999
  161.13397928977545 504.20051000000007 323
  201.16520063917946 376.2757 244
  215.18041756965232 753.6031 491
  255.21177512360873 790.1593166666667 525
  259.17026925120894 552.0052333333333 339
  273.22319552146695 168.56363 106
  299.2012261392512 487.1559 301
  317.2124793373266 540.0457466666667 316
//