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MassBank Record: MSBNK-ISAS_Dortmund-IA000374

5-HEPE; LC-ESI-QTOF; MS2; CE: 20.0; R=N/A; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-ISAS_Dortmund-IA000374
RECORD_TITLE: 5-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_1min0203.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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$SPLASH: splash10-0aor-9720000000-9645f206fc9fb177ccd1
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01368281334518 59.014 59.0135 3.0978224503998053
  71.0134210483509 71.014 71.0137 -3.928138501352956
  93.0711216809144 93.071 93.0711 0.23295001778952004
  115.04027988478883 115.040 115.0402 0.6944075970003987
  121.10266966937053 121.102 121.1023 3.0525379826204415
  201.16560071969477 201.165 201.1651 2.489098232099746
  255.2116791214244 255.212 255.2119 -0.8654713029374577
  299.2015194429281 299.202 299.2017 -0.6034627207279679
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.01368281334518 4299.7585 999
  71.0134210483509 233.01755 59
  93.0711216809144 394.382 104
  115.04027988478883 3911.3707600000002 943
  121.10266966937053 467.11931333333337 115
  201.16560071969477 297.6476 72
  255.2116791214244 682.0751449999999 161
  299.2015194429281 243.03634499999998 59
//

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