ACCESSION: MSBNK-ISAS_Dortmund-IA000009
RECORD_TITLE: Resolvin D5; LC-ESI-QFT; MS2; CE: 40.0; 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 40.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0 NCE
AC$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$SPLASH: splash10-052b-3900000000-23e1168a4087aa653172
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.013512420654294 59.014 59.0135 0.210471405633684
  119.08670806884766 119.087 119.0867 0.06775607740337121
  141.05587158203124 141.056 141.0558 0.5074731506612508
  199.14936904907228 199.149 199.1494 -0.15541562138054704
  227.14431533813476 227.144 227.1443 0.06752595059013489
  279.21194610595705 279.212 279.2119 0.16512891111396716
  297.22206115722656 297.223 297.2225 -1.4764789794262247
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  59.013512420654294 5166910.55 527
  119.08670806884766 3269794.810000001 334
  141.05587158203124 1762347.86 179
  199.14936904907228 9774923.0 999
  227.14431533813476 691913.0715000001 70
  279.21194610595705 612582.8909999998 62
  297.22206115722656 36848.080500000004 3
//