ACCESSION: MSBNK-ISAS_Dortmund-IA000420
RECORD_TITLE: 11-HDoHE; 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_1min0079.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: 11-HDoHE
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₂H₃₂O₃
CH$EXACT_MASS: 344.23514
CH$SMILES: CC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/CCC(O)=O
CH$IUPAC: InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+
CH$LINK: CHEBI CHEBI:72794
CH$LINK: LIPIDMAPS LMFA04000028
CH$LINK: INCHIKEY LTERDCBCHFKFRI-BGKMTWLOSA-N
CH$LINK: PUBCHEM CID:11631564

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

PK$SPLASH: splash10-0a4j-9300000000-4332d23da3f765cd0d81
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01336304253695 59.013 59.0133 1.0682767605061023
  95.05009887024703 95.050 95.0502 -1.0639614958954131
  121.10220172595643 121.102 121.1022 0.014252065034498052
  149.13331792178656 149.133 149.1333 0.12017293632617024
  165.0912442381556 165.092 165.0919 -3.9721018681061526
  281.22666083957387 281.227 281.2273 -2.2727538405647154
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.01336304253695 1967.2919 999
  95.05009887024703 1167.14815 258
  121.10220172595643 718.9969275000001 184
  149.13331792178656 321.29126 72
  165.0912442381556 63.972828 14
  281.22666083957387 72.25 17
//