ACCESSION: MSBNK-ISAS_Dortmund-IA000406
RECORD_TITLE: Resolvin 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_1min0212.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 10.0 eV within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: Resolvin D5
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0 eV
AC$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$SPLASH: splash10-052e-0958000000-9b230de01ebe7d7a60af
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01322062253638 59.014 59.0135 -4.734128015119903
  119.08673309987952 119.087 119.0867 0.2779477433121455
  141.05596474317096 141.056 141.0558 1.1679290816522025
  199.14879126804962 199.149 199.1494 -3.056659725828059
  227.14514796253104 227.144 227.1443 3.733144662024255
  261.14909951026584 261.150 261.1497 -2.2994080948745212
  279.2118479719358 279.212 279.2119 -0.1863389927276331
  297.2219721274636 297.223 297.2225 -1.776018088980219
  341.2111943666398 341.212 341.2122 -2.947237408787909
  359.22241782060536 precursor 359.222783184909 -1.0170966895952551
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01322062253638 211.60982 53
  119.08673309987952 520.85806 134
  141.05596474317096 2042.1871500000002 473
  199.14879126804962 3082.5228666666667 830
  227.14514796253104 677.3573 162
  261.14909951026584 422.78940000000006 99
  279.2118479719358 1188.7347 295
  297.2219721274636 930.2860999999999 252
  341.2111943666398 1347.01471 362
  359.22241782060536 3935.315757142857 999
//