ACCESSION: MSBNK-ISAS_Dortmund-IA000379
RECORD_TITLE: Resolvin D3; LC-ESI-QTOF; MS2; CE: 10.0; 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 10.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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$SPLASH: splash10-004i-0109000000-942bfc9046aeaa473df3
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  69.03458461319302 69.034 69.0344 2.6742202874749506
  95.05027511028837 95.050 95.0504 -1.3139314681608791
  115.04073812699795 115.040 115.0402 4.677730027871162
  137.09694838668483 137.097 137.0973 -2.5646990506789575
  147.1177983996362 147.118 147.118 -1.3703310525246548
  199.14938694421357 199.149 199.1494 -0.06555774923398117
  357.20638805094507 357.208 357.2076 -3.392842299482032
  375.217179486286 precursor 375.217697814909 -1.3814077162488492
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  69.03458461319302 132.0 12
  95.05027511028837 361.76642000000004 34
  115.04073812699795 31.598404 2
  137.09694838668483 48.603573 4
  147.1177983996362 1910.924 171
  199.14938694421357 62.177712 5
  357.20638805094507 452.22288000000003 40
  375.217179486286 11117.789 999
//