ACCESSION: MSBNK-ISAS_Dortmund-IA000166
RECORD_TITLE: Resolvin D2-[d5]; 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_0000129.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: Resolvin D2-[d5]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₂H₃₂O₅
CH$EXACT_MASS: 376.22497
CH$SMILES: C(C/C=C\C[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](C/C=C\CC)O)O)O)C(O)=O
CH$IUPAC: InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1
CH$LINK: CHEBI CHEBI:81565
CH$LINK: LIPIDMAPS LMFA04000007
CH$LINK: INCHIKEY IKFAUGXNBOBQDM-XFMPMKITSA-N
CH$LINK: PUBCHEM CID:11383310

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$FOCUSED_ION: BASE_PEAK 380.2491
MS$FOCUSED_ION: PRECURSOR_M/Z 380.2491
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00o3-1955000000-8c5b70802fcbc1a35ec7
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013516380673366 59.014 59.0135 0.27757501864122025
  69.03439294724237 69.034 69.0344 -0.10216294530815458
  113.0609617687407 113.061 113.0609 0.5463315849747863
  135.08173188709077 135.082 135.0817 0.23605781361733852
  141.05584862118675 141.056 141.0558 0.34469470061490304
  175.0765598842076 175.077 175.0765 0.3420459489382143
  215.14424641927084 215.144 215.1442 0.21575887623852769
  259.134027390253 259.134 259.134 0.10569918637322218
  277.14462134951634 277.145 277.1446 0.07703385288283703
  380.2491992768787 precursor 380.249081534909 0.30964432375510687
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.013516380673366 2364957.606666667 92
  69.03439294724237 5060882.928571428 197
  113.0609617687407 8251965.071428572 322
  135.08173188709077 3321270.528571429 129
  141.05584862118675 20601881.04761905 803
  175.0765598842076 10799293.19047619 420
  215.14424641927084 7976367.747619047 310
  259.134027390253 7721874.561904763 300
  277.14462134951634 10748039.628571428 417
  380.2491992768787 25651319.42857143 999
//