ACCESSION: MSBNK-ISAS_Dortmund-IA000485
RECORD_TITLE: Resolvin D1-[d5]; 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_1min0152.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV 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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$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$FOCUSED_ION: BASE_PEAK 380.249114990234
MS$FOCUSED_ION: PRECURSOR_M/Z 380.249114990234
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00dl-1950000000-f10e5c523846e7ec9b97
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013409638062114 59.013 59.0133 1.857853435023236
  121.06576738884137 121.066 121.0658 -0.26936722550340503
  135.08147083415778 135.081 135.0814 0.5243812825247356
  141.0557454661644 141.056 141.0557 0.32232773604258835
  163.0766451513525 163.076 163.0764 1.5032914173202416
  220.17566018441832 220.175 220.1753 1.6358983878866769
  238.18626974724248 238.186 238.1859 1.5523473155292833
  277.14445141086844 277.144 277.1443 0.5463250315976352
  362.2368716841957 362.238 362.238 -3.1148466044266163
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.013409638062114 1693.3422 242
  121.06576738884137 3745.331966666667 498
  135.08147083415778 3538.6352 479
  141.0557454661644 6527.282142857142 862
  163.0766451513525 234.74486 31
  220.17566018441832 7540.051385714286 998
  238.18626974724248 1648.6930200000002 217
  277.14445141086844 68.58026 8
  362.2368716841957 90.31154 12
//