ACCESSION: MSBNK-ISAS_Dortmund-IA000358
RECORD_TITLE: Resolvin D2-[d5]; 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_1min0197.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: Resolvin D2-[d5]
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₂H₃₂O₅
CH$EXACT_MASS: 376.22497
CH$SMILES: C(C/C=C\C[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](C/C=C\CC)O)O)O)C(O)=O
CH$IUPAC: InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1
CH$LINK: CHEBI CHEBI:81565
CH$LINK: LIPIDMAPS LMFA04000007
CH$LINK: INCHIKEY IKFAUGXNBOBQDM-XFMPMKITSA-N
CH$LINK: PUBCHEM CID:11383310

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$FOCUSED_ION: BASE_PEAK 380.249114990234
MS$FOCUSED_ION: PRECURSOR_M/Z 380.249114990234
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0129000000-056cbcd229e5988c895b
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013252005038204 59.014 59.0135 -4.202342884194191
  69.03436879870485 69.034 69.0344 -0.45196735480009825
  113.06044012853431 113.061 113.0609 -4.067466875759837
  141.0556703860093 141.056 141.0558 -0.9188845174925981
  175.07598949309119 175.077 175.0765 -2.9159076678496025
  215.14403867271986 215.144 215.1442 -0.7498565156061333
  259.1337225831141 259.134 259.134 -1.0705537904891043
  277.14450002414077 277.145 277.1446 -0.36073536802079703
  380.2485288161477 precursor 380.249081534909 -1.4535702729902666
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.013252005038204 124.93493 13
  69.03436879870485 185.70166799999998 20
  113.06044012853431 489.68207 53
  141.0556703860093 920.0147999999999 100
  175.07598949309119 459.169605 51
  215.14403867271986 325.7418508 36
  259.1337225831141 577.5977300000001 65
  277.14450002414077 1592.2797333333335 167
  380.2485288161477 8946.071333333335 999
//