ACCESSION: MSBNK-ISAS_Dortmund-IA000167
RECORD_TITLE: Resolvin D2-[d5]; LC-ESI-QFT; MS2; CE: 30.0; 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_0000129.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE 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$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30.0 NCE
AC$MASS_SPECTROMETRY: RESOLUTION 30.000

MS$FOCUSED_ION: BASE_PEAK 380.2491
MS$FOCUSED_ION: PRECURSOR_M/Z 380.2491
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00or-2910000000-998bf0e4c1a447dba742
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01351737976074 59.014 59.0135 0.2945048292623875
  69.03439521789551 69.034 69.0344 -0.06927132700915299
  113.06096153259277 113.061 113.0609 0.5442429059887952
  135.08173141479492 135.082 135.0817 0.23256144177767019
  141.0558639526367 141.056 141.0558 0.45338537453825545
  175.07655181884766 175.077 175.0765 0.2959783160289677
  215.1442527770996 215.144 215.1442 0.24531035276469795
  259.13404388427733 259.134 259.134 0.1693497469617961
  277.14463195800784 277.145 277.1446 0.11531167407600615
  380.2494155883789 precursor 380.249081534909 0.8785122334758915
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01351737976074 5778530.01 212
  69.03439521789551 10666669.55 391
  113.06096153259277 10233982.075 375
  135.08173141479492 4902313.5 179
  141.0558639526367 11760171.675 431
  175.07655181884766 27180045.4 999
  215.1442527770996 6479099.015 237
  259.13404388427733 1537149.2900000003 56
  277.14463195800784 832688.2189999999 30
  380.2494155883789 666623.4 24
//