ACCESSION: MSBNK-ISAS_Dortmund-IA000381
RECORD_TITLE: Resolvin D3; 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_1min0210.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: Resolvin D3
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 eV
AC$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$SPLASH: splash10-00kb-1900000000-1f34849c355494d2607b
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  69.0344697540452 69.034 69.0344 1.010424443561379
  115.04040958735905 115.040 115.0402 1.8218619148394963
  137.09761142314545 137.097 137.0973 2.271548348958959
  147.11763694378763 147.118 147.118 -2.4677892058320663
  199.14894736950924 199.149 199.1494 -2.272818751930577
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  69.0344697540452 872.2798 281
  115.04040958735905 1117.83039 361
  137.09761142314545 359.85974 115
  147.11763694378763 2935.8154 999
  199.14894736950924 211.78003 61
//