ACCESSION: MSBNK-ISAS_Dortmund-IA000005
RECORD_TITLE: 8-HETE; 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_0001287.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-0bt9-0922000000-638a925daedecfa1d302
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01346969604492 59.013 59.0133 2.875555932660897
  111.0815372467041 111.082 111.0815 0.3353096968991734
  127.0764389038086 127.076 127.0764 0.306145032335392
  155.07135899861655 155.071 155.0712 1.0253265373058658
  163.14921188354492 163.149 163.1492 0.07283851170784898
  203.18043009440103 203.180 203.1802 1.1324646841976047
  257.2273534138997 257.227 257.2273 0.20765253037200562
  275.2378514607747 275.238 275.2377 0.5502908021741764
  301.21705627441406 301.217 301.2172 -0.477149332537046
  319.2275797526042 precursor 319.227868554909 -0.9046901391183414
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01346969604492 124213.53850000001 57
  111.0815372467041 322567.32749999996 149
  127.0764389038086 641680.6741666667 297
  155.07135899861655 2153194.9166666665 999
  163.14921188354492 1730438.7666666666 802
  203.18043009440103 303285.42583333334 140
  257.2273534138997 1056459.3008333335 490
  275.2378514607747 145622.5479166667 67
  301.21705627441406 920339.5875000003 426
  319.2275797526042 583523.4758333332 270
//