ACCESSION: MSBNK-ISAS_Dortmund-IA000069
RECORD_TITLE: 9-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_0001291.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 9-HETE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₀H₃₂O₃
CH$EXACT_MASS: 320.23514
CH$SMILES: CCCCC\C=C/C\C=C/CC(O)\C=C\C=C/CCCC(O)=O
CH$IUPAC: InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9-,13-10-,17-14+
CH$LINK: CHEBI CHEBI:72786
CH$LINK: LIPIDMAPS LMFA03060089
CH$LINK: INCHIKEY KATOYYZUTNAWSA-OIZRIKEUSA-N
CH$LINK: PUBCHEM CID:14123398

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$SPLASH: splash10-066r-9310000000-9ecd525f3faf30521180
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.0134780883789 59.013 59.0133 3.017766823839241
  69.03432846069336 69.034 69.0342 1.8608268562672001
  123.08156089782715 123.082 123.0815 0.4947764460376297
  139.07646713256835 139.076 139.0764 0.4827028047367505
  167.07135925292968 167.071 167.0712 0.9532039614422299
  179.14410934448242 179.144 179.144 0.6103720047359557
  203.18047561645508 203.180 203.1804 0.3721641215710122
  257.2274505615234 257.228 257.2275 -0.192197477264148
  301.21716766357423 301.217 301.217 0.5566205567222682
  319.2280899047852 precursor 319.227868554909 0.6933914547567697
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0134780883789 2514673.91 439
  69.03432846069336 5714725.775 998
  123.08156089782715 1388071.3450000002 242
  139.07646713256835 373721.3605 65
  167.07135925292968 377672.2075000001 66
  179.14410934448242 765797.0675000001 133
  203.18047561645508 509968.3210000001 89
  257.2274505615234 640526.3335000001 111
  301.21716766357423 185565.72950000002 32
  319.2280899047852 175497.6715 30
//