ACCESSION: MSBNK-ISAS_Dortmund-IA000074
RECORD_TITLE: 5-HEPE; LC-ESI-QFT; MS2; CE: 30.0; 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 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-066r-4930000000-647b0146e7618ca71aaf
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013512992858885 59.014 59.0135 0.22016756989853442
  71.01368789672851 71.014 71.0137 -0.17043572556310221
  93.0710880279541 93.071 93.0711 -0.12863333408233912
  115.0401653289795 115.040 115.0402 -0.30138178225084566
  121.1023983001709 121.102 121.1023 0.8117118411361636
  163.1494384765625 163.149 163.1494 0.23583637136153657
  201.165087890625 201.165 201.1651 -0.060196202002044986
  255.21200256347657 255.212 255.2119 0.4018757610766264
  299.2017395019531 299.202 299.2017 0.13202449420693882
  317.2122497558594 precursor 317.212218484909 0.09858053556924931
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.013512992858885 18930491.5 501
  71.01368789672851 2458964.894999999 65
  93.0710880279541 1961817.0050000001 51
  115.0401653289795 37716921.8 999
  121.1023983001709 3988494.3699999996 105
  163.1494384765625 580046.0845 15
  201.165087890625 6384696.075 168
  255.21200256347657 7808259.525 207
  299.2017395019531 1967225.8350000002 52
  317.2122497558594 1880977.6350000002 49
//