ACCESSION: MSBNK-ISAS_Dortmund-IA000419
RECORD_TITLE: 11-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_1min0079.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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$SPLASH: splash10-05fs-5900000000-eb75036e10153adcae1e
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013452490089826 59.013 59.0133 2.5839952997824702
  95.05009802947673 95.050 95.0502 -1.0728070353376291
  121.10206639565968 121.102 121.1022 -1.1032362774969011
  149.1333091966177 149.133 149.1333 0.06166709709388742
  165.09187628462908 165.092 165.0919 -0.14364951224329733
  281.2280091169188 281.227 281.2273 2.5215081140126583
  299.23768372840425 299.238 299.2378 -0.3885591850863559
  343.22767631164896 precursor 343.227868554909 -0.5601038774216319
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.013452490089826 3644.0867 623
  95.05009802947673 975.5907833333332 185
  121.10206639565968 4257.521851666666 999
  149.1333091966177 1561.06948 300
  165.09187628462908 1299.9809666666667 253
  281.2280091169188 565.6910933333334 129
  299.23768372840425 130.98181499999998 34
  343.22767631164896 432.5378 74
//