ACCESSION: MSBNK-ISAS_Dortmund-IA000008
RECORD_TITLE: Resolvin 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_0000143.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 30.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: Resolvin D5
CH$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$INSTRUMENT: Q-Exactive HF, Thermo Scientific [MS:1002523]
AC$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$FOCUSED_ION: BASE_PEAK 359.2228
MS$FOCUSED_ION: PRECURSOR_M/Z 359.2228
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0920000000-513da1cb423ffe2cbf61
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01351547241211 59.014 59.0135 0.2621842817128862
  119.08670501708984 119.087 119.0867 0.04212972439753596
  141.05586318969728 141.056 141.0558 0.4479765969259558
  199.14936294555665 199.149 199.1494 -0.18606354512523315
  227.1443298339844 227.144 227.1443 0.1313437510340597
  261.14989318847654 261.150 261.1497 0.7397614340233767
  279.21193237304686 279.212 279.2119 0.11594436648585496
  297.2226593017578 297.223 297.2225 0.5359680299690934
  341.21240234375 341.212 341.2122 0.5930144057108001
  359.2231201171875 precursor 359.222783184909 0.9379479650297743
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01351547241211 3450041.4400000004 151
  119.08670501708984 5107180.71 224
  141.05586318969728 7030810.775 308
  199.14936294555665 22751730.7 998
  227.1443298339844 2644757.0500000003 116
  261.14989318847654 324191.986 14
  279.21193237304686 4667021.415 205
  297.2226593017578 532859.0819999999 23
  341.21240234375 145977.4067 6
  359.2231201171875 186049.52450000003 8
//