ACCESSION: MSBNK-ISAS_Dortmund-IA000462
RECORD_TITLE: 9-HETE; LC-ESI-QTOF; MS2; CE: 30.0; 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 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$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$SPLASH: splash10-0aor-9000000000-fac941a3b364396c3dfc
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01359251993523 59.013 59.0133 4.956847612810196
  69.03414588878755 69.034 69.0342 -0.7838319621631717
  123.08105262112447 123.082 123.0815 -3.6348181939187416
  139.07626669815625 139.076 139.0764 -0.958479251340397
  203.18065269119617 203.180 203.1804 1.243678997439726
  257.2279256213395 257.228 257.2275 1.6546494426234104
  301.21773244777825 301.217 301.217 2.4316282887810377
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.01359251993523 5118.404 999
  69.03414588878755 4363.32085 950
  123.08105262112447 484.9095 109
  139.07626669815625 165.90732133333333 36
  203.18065269119617 158.47888866666668 33
  257.2279256213395 85.22452 17
  301.21773244777825 70.881947 15
//