ACCESSION: MSBNK-ISAS_Dortmund-IA000407
RECORD_TITLE: Resolvin 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_1min0212.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: Resolvin D5
CH$COMPOUND_CLASS: Natural Product; Lipid Standard
CH$FORMULA: C₂₂H₃₂O₄
CH$EXACT_MASS: 360.23006
CH$SMILES: C(C(O)=O)CC/C=C\[C@@H](/C=C/C=C\C\C=C/C=C/[C@H](C/C=C\CC)O)O
CH$IUPAC: InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-13,16-18,20-21,23-24H,2,4,9,14-15,19H2,1H3,(H,25,26)/b7-5-,8-6-,10-3-,16-11+,17-12+,18-13-/t20-,21+/m0/s1
CH$LINK: CHEBI CHEBI:138645
CH$LINK: LIPIDMAPS LMFA04030003
CH$LINK: INCHIKEY JBRPFYYLEQERPG-XTIXYJHRSA-N
CH$LINK: PUBCHEM CID:16061139

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$FOCUSED_ION: BASE_PEAK 359.222808837891
MS$FOCUSED_ION: PRECURSOR_M/Z 359.222808837891
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-1920000000-810e000a79090e71d817
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01354791288238 59.014 59.0135 0.8118969792028542
  119.08624459508123 119.087 119.0867 -3.82414592702207
  141.05535026967527 141.056 141.0558 -3.188315012441495
  199.14922636705302 199.149 199.1494 -0.8718728099572297
  227.1435616004345 227.144 227.1443 -3.2507950473673386
  279.21246097963245 279.212 279.2119 2.009153737499313
  341.2138522591339 341.212 341.2122 4.842321387955122
  359.22300137017106 precursor 359.222783184909 0.6073814698165034
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.01354791288238 621.4923933333333 246
  119.08624459508123 717.85895 327
  141.05535026967527 435.60046 162
  199.14922636705302 2440.8224999999998 999
  227.1435616004345 371.60147 191
  279.21246097963245 549.2396266666666 248
  341.2138522591339 119.13328 43
  359.22300137017106 135.386865 57
//