ACCESSION: MSBNK-ISAS_Dortmund-IA000168
RECORD_TITLE: Resolvin D2-[d5]; LC-ESI-QFT; MS2; CE: 40.0; 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 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$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$SPLASH: splash10-00or-5900000000-839e1afec965525f25c9
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01351680755615 59.014 59.0135 0.2848086649975371
  69.03439559936524 69.034 69.0344 -0.06374553513492072
  113.06096878051758 113.061 113.0609 0.6083492840972967
  135.08173675537108 135.082 135.0817 0.2720973387339197
  141.05588073730468 141.056 141.0558 0.5723784820088451
  175.0765495300293 175.077 175.0765 0.2829050688520193
  215.14429321289063 215.144 215.1442 0.4332577434711403
  259.134033203125 259.134 259.134 0.12813110199915137
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.01351680755615 7978284.75 338
  69.03439559936524 13377752.85 568
  113.06096878051758 6795453.55 288
  135.08173675537108 3048569.6 129
  141.05588073730468 2953840.505 125
  175.0765495300293 23534522.1 999
  215.14429321289063 1553570.7550000001 66
  259.134033203125 67679.58407142856 2
//