ACCESSION: MSBNK-ISAS_Dortmund-IA000448
RECORD_TITLE: 8-HDoHE; 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_1min0120.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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$SPLASH: splash10-052u-0903000000-3cff3e2f0b25e41c011b
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  107.08607874549182 107.087 107.0866 -4.867597889802042
  109.0654176132281 109.066 109.0658 -3.5060190444727466
  135.1173385426405 135.118 135.1178 -3.4152225648870127
  189.16411111977945 189.165 189.1648 -3.6416934891732664
  281.227547108846 281.227 281.2272 1.2342648437176549
  299.23758794154963 299.238 299.2378 -0.7086619749901465
  343.22682407342876 precursor 343.227868554909 -3.043113849144581
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  107.08607874549182 85.440216 13
  109.0654176132281 5606.98512 783
  135.1173385426405 2639.8913199999997 382
  189.16411111977945 6924.534914285714 999
  281.227547108846 651.853255 96
  299.23758794154963 569.9084899999999 82
  343.22682407342876 5139.274483333334 732
//