ACCESSION: MSBNK-ISAS_Dortmund-IA000449
RECORD_TITLE: 8-HDoHE; LC-ESI-QTOF; MS2; CE: 20.0; 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_1min0120.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 8-HDoHE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₂H₃₂O₃
CH$EXACT_MASS: 344.23514
CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CCC(O)=O
CH$IUPAC: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+
CH$LINK: CHEBI CHEBI:72610
CH$LINK: LIPIDMAPS LMFA04000026
CH$LINK: INCHIKEY ZHBVYDMSPDDAKE-VTIZNUJUSA-N
CH$LINK: PUBCHEM CID:11976798

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION N/A

MS$FOCUSED_ION: BASE_PEAK 343.227905273438
MS$FOCUSED_ION: PRECURSOR_M/Z 343.227905273438
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4r-0900000000-bfd3b5581e1519e6a61c
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  107.0862864879843 107.087 107.0866 -2.927649357700065
  109.06569644319724 109.066 109.0658 -0.9494892327676862
  121.102273654422 121.102 121.1022 0.6082005282344141
  135.11779073665724 135.118 135.1178 -0.06855753094111583
  189.164678109013 189.165 189.1648 -0.6443639990279681
  243.17479630022905 243.175 243.1753 -2.071344297548076
  299.2363823108043 299.238 299.2378 -4.737667486209804
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  107.0862864879843 147.8025 28
  109.06569644319724 4588.127633333333 999
  121.102273654422 439.89385000000004 90
  135.11779073665724 2278.0571 535
  189.164678109013 842.870185 203
  243.17479630022905 152.65016 36
  299.2363823108043 57.115566 13
//