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MassBank Record: MSBNK-ISAS_Dortmund-IA000075

5-HEPE; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [M-H]-

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

ACCESSION: MSBNK-ISAS_Dortmund-IA000075
RECORD_TITLE: 5-HEPE; LC-ESI-QFT; MS2; CE: 40.0; 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_0000133.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE 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$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$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$SPLASH: splash10-0aor-9700000000-4698d2432d2c29d7cd48
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.0135103225708 59.014 59.0135 0.17491880332923243
  71.01369094848633 71.014 71.0137 -0.1274615133688355
  93.07107925415039 93.071 93.0711 -0.22290323860627298
  115.04016647338867 115.040 115.0402 -0.2914338755218283
  121.10240516662597 121.102 121.1023 0.8684114668090451
  163.1494510048314 163.149 163.1494 0.3126265337186994
  201.16511001586915 201.165 201.1651 0.04978929816982877
  255.21207962036132 255.212 255.2119 0.7038087225318916
  299.20192565917966 299.202 299.2017 0.7542042029535804
  317.2123553936298 precursor 317.212218484909 0.4315997708851106
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0135103225708 26515986.3 999
  71.01369094848633 2097359.215 78
  93.07107925415039 1290986.9880000001 48
  115.04016647338867 20852910.9 785
  121.10240516662597 2810625.1399999997 105
  163.1494510048314 84908.03415789471 3
  201.16511001586915 1440221.56 54
  255.21207962036132 827876.6640000001 31
  299.20192565917966 118629.11600000004 4
  317.2123553936298 58562.42584615384 2
//

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