ACCESSION: MSBNK-ISAS_Dortmund-IA000095
RECORD_TITLE: Resolvin D3; 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_0000141.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: Resolvin D3
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₂H₃₂O₅
CH$EXACT_MASS: 376.22497
CH$SMILES: C(=C/[C@@H](C\C=C/C=C/[C@H](C/C=C\CC)O)O)\C=C\C=C/[C@H](CCC(O)=O)O
CH$IUPAC: InChI=1S/C22H32O5/c1-2-3-7-12-19(23)14-10-6-11-15-20(24)13-8-4-5-9-16-21(25)17-18-22(26)27/h3-11,13-14,16,19-21,23-25H,2,12,15,17-18H2,1H3,(H,26,27)/b5-4+,7-3-,11-6-,13-8+,14-10+,16-9-/t19-,20-,21+/m0/s1
CH$LINK: CHEBI CHEBI:138648
CH$LINK: INCHIKEY QBTJOLCUKWLTIC-UZAFJXHNSA-N
CH$LINK: PUBCHEM CID:71665428

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$FOCUSED_ION: BASE_PEAK 375.2177
MS$FOCUSED_ION: PRECURSOR_M/Z 375.2177
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-1900000000-c109a66051a560cbbbb4
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  69.03439598083496 69.034 69.0344 -0.05821974326068846
  95.05037155151368 95.050 95.0504 -0.29929896480552
  115.04017372131348 115.040 115.0402 -0.22843046623805185
  137.09730758666993 137.097 137.0973 0.05533785079593047
  147.1180503845215 147.118 147.118 0.342476933409761
  199.14942779541016 199.149 199.1494 0.13957064466205715
  357.20740814208983 357.208 357.2076 -0.5371047821205412
  375.21798553466795 precursor 375.217697814909 0.7668075377105902
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  69.03439598083496 7407581.125 133
  95.05037155151368 4616149.39 83
  115.04017372131348 8601539.0 155
  137.09730758666993 8122586.4 146
  147.1180503845215 55358298 999
  199.14942779541016 1560411.5499999998 28
  357.20740814208983 427052.2270000001 7
  375.21798553466795 1137891.3469999998 20
//