ACCESSION: MSBNK-ISAS_Dortmund-IA000460
RECORD_TITLE: 9-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_1min0130.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$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$SPLASH: splash10-014i-0209000000-f32ac18d15d1cfbffe2d
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01323668705562 59.013 59.0133 -1.0728589044183008
  69.03440319274728 69.034 69.0342 2.9433635396350994
  123.0814281099429 123.082 123.0815 -0.5840849934514375
  139.07621378859065 139.076 139.0764 -1.3389145055378275
  167.07136681917152 167.071 167.0712 0.99849149052128
  179.14349200881017 179.144 179.144 -2.835658408035557
  257.22742147347725 257.228 257.2275 -0.3052804336541753
  301.2170030560469 301.217 301.217 0.010145665488008604
  319.2279160281278 precursor 319.227868554909 0.1487126393628114
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.01323668705562 773.1157 18
  69.03440319274728 2333.3933 58
  123.0814281099429 3019.7476 74
  139.07621378859065 1308.5321666666666 32
  167.07136681917152 4259.455666666667 110
  179.14349200881017 2340.486025 58
  257.22742147347725 1565.33922 40
  301.2170030560469 1494.6619325 38
  319.2279160281278 39564.83742857142 999
//