ACCESSION: MSBNK-ISAS_Dortmund-IA000125
RECORD_TITLE: Resolvin D1-[d5]; LC-ESI-QFT; MS2; CE: 30.0; 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 30.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$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$SPLASH: splash10-00dl-0950000000-b076c445cc064a029cfa
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01349463829627 59.013 59.0133 3.2982106791699626
  121.06590799184946 121.066 121.0658 0.8920095473971412
  135.08160165640024 135.081 135.0814 1.4928509790263302
  141.05574857271634 141.056 141.0557 0.3443513189790753
  163.07652869591345 163.076 163.0764 0.789175585522207
  220.1754666841947 220.175 220.1753 0.7570521975836186
  238.18604806753305 238.186 238.1859 0.621646928089176
  277.14464060465497 277.144 277.1443 1.2289794701205201
  362.2385431925456 362.238 362.238 1.4995460044870264
  380.2492018479567 precursor 380.249081534909 0.3164058864659298
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01349463829627 340222.8692307693 120
  121.06590799184946 1235811.48 439
  135.08160165640024 1229886.1184615383 437
  141.05574857271634 2481783.192307692 882
  163.07652869591345 466298.5730769231 165
  220.1754666841947 2809754.0 998
  238.18604806753305 725912.306923077 258
  277.14464060465497 12910.243716666666 4
  362.2385431925456 12673.691125 4
  380.2492018479567 26668.057153846155 9
//