ACCESSION: MSBNK-ISAS_Dortmund-IA000471
RECORD_TITLE: 8-HETE; 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_1min0122.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 8-HETE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/b7-6-,10-9-,14-11-,16-13+
CH$LINK: CHEBI CHEBI:72643
CH$LINK: LIPIDMAPS LMFA03060086
CH$LINK: INCHIKEY NLUNAYAEIJYXRB-HEJOTXCHSA-N
CH$LINK: PUBCHEM CID:11976122

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$FOCUSED_ION: BASE_PEAK 319.227905273438
MS$FOCUSED_ION: PRECURSOR_M/Z 319.227905273438
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0bt9-4900000000-b170cdb3bd65e76fceb6
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01330225558456 59.013 59.0133 0.03822163066728127
  111.08174351541686 111.082 111.0815 2.192222979184602
  127.07629106187959 127.076 127.0764 -0.857264766861243
  155.07138617904837 155.071 155.0712 1.2006036476802253
  163.1490661918887 163.149 163.1492 -0.8201579370033376
  257.22681960499517 257.227 257.2273 -1.8675895008955148
  301.2161179003479 301.217 301.2172 -3.5924231819451706
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.01330225558456 2356.6282666666666 999
  111.08174351541686 933.0732499999999 393
  127.07629106187959 1589.44995 680
  155.07138617904837 1065.0602666666666 453
  163.1490661918887 1636.9667 717
  257.22681960499517 125.92109799999999 53
  301.2161179003479 97.92857 39
//