ACCESSION: MSBNK-ISAS_Dortmund-IA000484
RECORD_TITLE: Resolvin D1-[d5]; LC-ESI-QTOF; MS2; CE: 10.0; 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 10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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$SPLASH: splash10-001l-0948000000-a30bb79b79b58a6e2831
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013228296880015 59.013 59.0133 -1.215033221078978
  121.06576126988253 121.066 121.0658 -0.3199096480336471
  135.081280466215 135.081 135.0814 -0.8849018813364685
  141.05562886321724 141.056 141.0557 -0.5043169667072253
  163.0756781648882 163.076 163.0764 -4.426361581555248
  220.17550030431946 220.175 220.1753 0.909749274689875
  238.1859465727121 238.186 238.1859 0.1955309364649671
  362.2367227082822 362.238 362.238 -3.5261118872861386
  380.24955336868743 precursor 380.249081534909 1.240854485644292
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.013228296880015 359.211395 24
  121.06576126988253 948.0407 68
  135.081280466215 2189.78796 153
  141.05562886321724 12821.419214285715 891
  163.0756781648882 78.96875 5
  220.17550030431946 4007.1189285714286 279
  238.1859465727121 4417.934485714285 309
  362.2367227082822 216.04132 14
  380.24955336868743 14343.246142857142 999
//