ACCESSION: MSBNK-ISAS_Dortmund-IA000375
RECORD_TITLE: 5-HEPE; LC-ESI-QTOF; MS2; CE: 30.0; 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_1min0203.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 5-HEPE
CH$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/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-14+
CH$LINK: CHEBI CHEBI:72801
CH$LINK: LIPIDMAPS LMFA03070027
CH$LINK: INCHIKEY FTAGQROYQYQRHF-FCWZHQICSA-N
CH$LINK: PUBCHEM CID:6439678

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$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$SPLASH: splash10-0a4i-9200000000-bb6f42be88befe362c0e
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013768951552485 59.014 59.0135 4.5574580813706005
  71.01356876409696 71.014 71.0137 -1.8480364076334652
  115.04047019803416 115.040 115.0402 2.348727089851637
  121.1017203008567 121.102 121.1023 -4.7868549424873175
  201.16517866343182 201.165 201.1651 0.39103916047924747
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  59.013768951552485 5214.7808 998
  71.01356876409696 360.15341 65
  115.04047019803416 1348.8539500000002 254
  121.1017203008567 188.33797 32
  201.16517866343182 86.03156 14
//