ACCESSION: MSBNK-ISAS_Dortmund-IA000136
RECORD_TITLE: 11-HDoHE; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [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 QExHF03_NM_0001275.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE 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$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 343.2279
MS$FOCUSED_ION: PRECURSOR_M/Z 343.2279
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00dl-0914000000-bad728fe323f6890656d
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013471921284996 59.013 59.0133 2.913263365927882
  95.0502389272054 95.050 95.0502 0.40954364535633475
  121.1022351582845 121.102 121.1022 0.29031912309532387
  149.13346735636392 149.133 149.1333 1.1221931248150303
  165.09201685587564 165.092 165.0919 0.7078231920609128
  194.09474436442056 194.095 194.0946 0.7437838072718687
  281.22726186116535 281.227 281.2273 -0.1356156911126373
  299.2378336588542 299.238 299.2378 0.1124819597449277
  325.2170130411784 325.217 325.2171 -0.2673869905083813
  343.22746022542316 precursor 343.227868554909 -1.1896746249719279
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.013471921284996 47825.663583333335 22
  95.0502389272054 123675.15916666668 58
  121.1022351582845 2119825.3000000003 999
  149.13346735636392 538442.9091666666 254
  165.09201685587564 717615.9775 338
  194.09474436442056 348560.26666666666 164
  281.22726186116535 577177.7541666667 271
  299.2378336588542 162688.84041666667 76
  325.2170130411784 246360.69083333333 115
  343.22746022542316 1749842.5083333335 824
//