ACCESSION: MSBNK-ISAS_Dortmund-IA000359
RECORD_TITLE: Resolvin D2-[d5]; LC-ESI-QTOF; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$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$SPLASH: splash10-07fu-3910000000-47982a87e07de7f4709c
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01369817775703 59.014 59.0135 3.3581766380219173
  69.03431687349489 69.034 69.0344 -1.2041316375763467
  113.0611742628289 113.061 113.0609 2.425797326046236
  135.0815681446317 135.082 135.0817 -0.9761157011935141
  141.0554753680996 141.056 141.0558 -2.3014431198589334
  175.07646279781466 175.077 175.0765 -0.21249102726343896
  215.1443110088005 215.144 215.1442 0.5159739398137484
  259.1330021777229 259.134 259.134 -3.850603460370534
  277.1447327310549 277.145 277.1446 0.47892347482786535
  380.24878701460875 precursor 380.249081534909 -0.7745457242641332
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01369817775703 615.574315 328
  69.03431687349489 789.507155 435
  113.0611742628289 1054.6241666666667 585
  135.0815681446317 399.2258366666667 217
  141.0554753680996 925.6998125 502
  175.07646279781466 1745.5669 999
  215.1443110088005 344.74988999999994 199
  259.1330021777229 463.9587 215
  277.1447327310549 38.44 17
  380.24878701460875 334.8909 176
//