ACCESSION: MSBNK-ISAS_Dortmund-IA000126
RECORD_TITLE: Resolvin D1-[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_0001333.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: Resolvin D1-[d5]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₂H₃₂O₅
CH$EXACT_MASS: 376.22497
CH$SMILES: C(\CCC(O)=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)O)O
CH$IUPAC: InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1
CH$LINK: CHEBI CHEBI:81564
CH$LINK: LIPIDMAPS LMFA04000006
CH$LINK: INCHIKEY OIWTWACQMDFHJG-CCFUIAGSSA-N
CH$LINK: PUBCHEM CID:44251266

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$SPLASH: splash10-00di-1930000000-f296c1d1532464839f07
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01349353790283 59.013 59.0133 3.2795641462357388
  121.06591097513835 121.066 121.0658 0.9166514271618605
  135.08161163330078 135.081 135.0814 1.5667094120960599
  141.05575561523438 141.056 141.0557 0.3942785323341269
  163.07655461629233 163.076 163.0764 0.9481218147507765
  220.17548497517905 220.175 220.1753 0.8401268400386074
  238.18604787190756 238.186 238.1859 0.6208256137258941
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.01349353790283 628257.2250000001 308
  121.06591097513835 2038308.2916666667 999
  135.08161163330078 581831.0391666666 285
  141.05575561523438 608384.6091666666 298
  163.07655461629233 105757.65950000001 51
  220.17548497517905 1226680.6833333333 601
  238.18604787190756 81236.97791666667 39
//