ACCESSION: MSBNK-ISAS_Dortmund-IA000486
RECORD_TITLE: Resolvin D1-[d5]; LC-ESI-QTOF; MS2; CE: 30.0; 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 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$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$SPLASH: splash10-00di-3920000000-f48af08bd7cce012d96b
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01344302033881 59.013 59.0133 2.423527218628411
  121.06584755402268 121.066 121.0658 0.3927948494315132
  135.08141727738573 135.081 135.0814 0.12790351376313466
  141.05593430584287 141.056 141.0557 1.6610873779097384
  163.07589736560178 163.076 163.0764 -3.082201950873119
  220.17547703525904 220.175 220.1753 0.8040650294156064
  238.18494390796832 238.186 238.1859 -4.0140580600521885
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.01344302033881 3907.3303 638
  121.06584755402268 6156.6251 999
  135.08141727738573 1228.5920333333336 191
  141.05593430584287 1328.2593000000002 218
  163.07589736560178 164.69816 27
  220.17547703525904 2488.3887833333333 393
  238.18494390796832 133.02461 21
//