ACCESSION: MSBNK-ISAS_Dortmund-IA000380
RECORD_TITLE: Resolvin D3; 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_1min0210.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: Resolvin D3
CH$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$INSTRUMENT: Agilent QTof 6545, Agilent Technologies [MS:1000490]
AC$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$FOCUSED_ION: BASE_PEAK 375.217712402344
MS$FOCUSED_ION: PRECURSOR_M/Z 375.217712402344
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-2900000000-00602cf1e6d8e798945d
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  69.0343438386651 69.034 69.0344 -0.8135268056988286
  95.05031743441546 95.050 95.0504 -0.8686505742030549
  115.04031580492851 115.040 115.0402 1.0066474893376518
  137.09753071744328 137.097 137.0973 1.682873720249605
  147.11773785292402 147.118 147.118 -1.7818830869041027
  199.14959373880822 199.149 199.1494 0.9728314933760517
  357.20930532787287 357.208 357.2076 4.774052603739052
  375.21754230569263 precursor 375.217697814909 -0.4144506437047739
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  69.0343438386651 679.3244933333334 131
  95.05031743441546 1053.3260599999999 228
  115.04031580492851 978.2379333333333 202
  137.09753071744328 932.53968 178
  147.11773785292402 4817.066325 999
  199.14959373880822 184.657755 43
  357.20930532787287 145.00186 27
  375.21754230569263 225.28369533333333 47
//