ACCESSION: MSBNK-ISAS_Dortmund-IA000373
RECORD_TITLE: 5-HEPE; LC-ESI-QTOF; MS2; CE: 10.0; 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 10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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$SPLASH: splash10-014i-1694000000-bcb872071690294e5955
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01372460004742 59.014 59.0135 3.8059096209733627
  93.0709587690006 93.071 93.0711 -1.5174527797914505
  115.04003326921715 115.040 115.0402 -1.4493262602681076
  163.14951796244816 163.149 163.1494 0.7230332942920494
  201.16526055970638 201.165 201.1651 0.7981489153937245
  255.21187618898745 255.212 255.2119 -0.09329899022025048
  299.2014038874983 299.202 299.2017 -0.9896751978212496
  317.2119148677895 precursor 317.212218484909 -0.957141943910805
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.01372460004742 1118.7943 163
  93.0709587690006 443.21925333333326 69
  115.04003326921715 5885.155533333334 999
  163.14951796244816 259.43199333333337 47
  201.16526055970638 1128.234575 186
  255.21187618898745 4010.0409400000003 691
  299.2014038874983 3239.585185714285 558
  317.2119148677895 4376.990983333333 753
//