ACCESSION: MSBNK-ISAS_Dortmund-IA000418
RECORD_TITLE: 11-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_1min0079.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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$SPLASH: splash10-006x-0917000000-1c2e32857dbb44ac5900
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01311388716529 59.013 59.0133 -3.153743896911267
  95.05005776263572 95.050 95.0502 -1.4964446606820072
  121.10185741160535 121.102 121.1022 -2.8289196615369128
  149.13311483512095 149.133 149.1333 -1.2416065295017078
  165.0917955824972 165.092 165.0919 -0.6324810775344549
  194.0946151141479 194.095 194.0946 0.07787000717545078
  281.2275916606735 281.227 281.2273 1.0370994333360988
  299.2373977486834 299.238 299.2378 -1.3442530207329957
  325.2167475755717 325.217 325.2171 -1.083658972245314
  343.2276157933658 precursor 343.227868554909 -0.7364248833957108
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01311388716529 258.7984 15
  95.05005776263572 848.46533 49
  121.10185741160535 12727.882749999999 721
  149.13311483512095 4942.026785714285 267
  165.0917955824972 4027.0724 210
  194.0946151141479 3449.8256499999993 195
  281.2275916606735 2770.53825 154
  299.2373977486834 782.5807766666667 47
  325.2167475755717 1569.1762499999998 82
  343.2276157933658 18526.78514285714 999
//