ACCESSION: MSBNK-ISAS_Dortmund-IA000094
RECORD_TITLE: Resolvin D3; LC-ESI-QFT; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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$SPLASH: splash10-002b-1906000000-a36bf522576520e07029
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  69.03439585367839 69.034 69.0344 -0.06006167388543255
  95.05037362234933 95.050 95.0504 -0.2775122531401073
  115.04017711821056 115.040 115.0402 -0.19890255261382578
  137.0973161969866 137.097 137.0973 0.11814227280327749
  147.11806306384858 147.118 147.118 0.4286616769621104
  199.14944893973214 199.149 199.1494 0.2457438090632913
  357.20746430896577 357.208 357.2076 -0.37986603375667805
  375.2178213936942 precursor 375.217697814909 0.32935222915717965
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  69.03439585367839 5612359.261904762 130
  95.05037362234933 2875395.766666667 66
  115.04017711821056 6092126.928571428 141
  137.0973161969866 5811804.214285715 135
  147.11806306384858 42990433.71428572 999
  199.14944893973214 669898.0376190477 15
  357.20746430896577 2328570.271428572 54
  375.2178213936942 37557528.47619048 873
//