ACCESSION: MSBNK-ISAS_Dortmund-IA000006
RECORD_TITLE: 8-HETE; 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_0001287.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE 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$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$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$FOCUSED_ION: BASE_PEAK 319.2279
MS$FOCUSED_ION: PRECURSOR_M/Z 319.2279
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-08fr-0910000000-7012b37f4111badbac12
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01346484097567 59.013 59.0133 2.7932851691692924
  111.08153395219283 111.082 111.0815 0.30565119143374525
  127.07643682306463 127.076 127.0764 0.28977107176467876
  155.07135287198153 155.071 155.0712 0.985818008305204
  163.14920460094106 163.149 163.1492 0.028200818904337607
  203.18042408336294 203.180 203.1802 1.1028799209405042
  257.2273864746094 257.227 257.2273 0.3361797498211725
  275.2377624511719 275.238 275.2377 0.22689904710361988
  301.21714089133525 301.217 301.2172 -0.19623270106722054
  319.2278137207031 precursor 319.227868554909 -0.17177136226634623
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01346484097567 261357.4709090909 215
  111.08153395219283 433202.65090909094 356
  127.07643682306463 592209.7309090908 488
  155.07135287198153 966322.3381818183 796
  163.14920460094106 1210735.6363636365 999
  203.18042408336294 141846.37772727272 116
  257.2273864746094 256637.96818181823 211
  275.2377624511719 26366.11127272727 21
  301.21714089133525 114548.21363636362 94
  319.2278137207031 43717.773181818186 36
//