ACCESSION: MSBNK-ISAS_Dortmund-IA000096
RECORD_TITLE: Resolvin D3; LC-ESI-QFT; MS2; CE: 40.0; 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 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$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$SPLASH: splash10-0002-2900000000-d14b6e89414732eb84e1
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  69.03439559936524 69.034 69.0344 -0.06374553513492073
  95.05037117004395 95.050 95.0504 -0.30331230642809615
  115.0401741027832 115.040 115.0402 -0.22511449732837946
  137.09731903076172 137.097 137.0973 0.13881208257784738
  147.11806259155273 147.118 147.118 0.4254513570017077
  199.14943618774413 199.149 199.1494 0.18171153981100058
  357.20770263671875 357.208 357.2076 0.2873307251482011
  375.21905517578125 precursor 375.217697814909 3.6175289176197354
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  69.03439559936524 6589480.425 201
  95.05037117004395 4521634.525 138
  115.0401741027832 7916665.675 242
  137.09731903076172 3640951.6350000002 111
  147.11806259155273 32602989.7 999
  199.14943618774413 1138368.96 34
  357.20770263671875 28392.420749999997 0
  375.21905517578125 31599.613 0
//