ACCESSION: MSBNK-ISAS_Dortmund-IA000469
RECORD_TITLE: 8-HETE; 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_1min0122.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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$SPLASH: splash10-0ldi-0529000000-5ab6d0744a94cd976dac
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01345145303933 59.013 59.0133 2.5664221341527536
  127.07642426549512 127.076 127.0764 0.1909520187638955
  155.0709432626574 155.071 155.0712 -1.655609439999592
  163.14896372834824 163.149 163.1492 -1.4481937500410205
  203.1802478652425 203.180 203.1802 0.2355802510359704
  257.2268078020774 257.227 257.2273 -1.913474668501031
  275.23822018858124 275.238 275.2377 1.88996122704058
  301.21710288742696 301.217 301.2172 -0.3224004904567325
  319.22748963261085 precursor 319.227868554909 -1.18699629760989
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.01345145303933 739.24567 30
  127.07642426549512 1732.46425 77
  155.0709432626574 13759.585714285715 622
  163.14896372834824 5247.468042857143 235
  203.1802478652425 1213.454175 54
  257.2268078020774 7910.694528571429 358
  275.23822018858124 659.88964 30
  301.21710288742696 15103.968285714285 684
  319.22748963261085 22021.961285714286 999
//