ACCESSION: MSBNK-ISAS_Dortmund-IA000007
RECORD_TITLE: Resolvin D5; LC-ESI-QFT; MS2; CE: 20.0; 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 20.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 NCE
AC$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$SPLASH: splash10-0005-0931000000-e151ad8ae6757600510f
PK$ANNOTATION: m/z annotation exact_mass error(ppm)
  59.01352146693638 59.014 59.0135 0.36376314543989047
  119.08670879545666 119.087 119.0867 0.07385759002380816
  141.05585443405877 141.056 141.0558 0.3859044348038519
  199.14937482561385 199.149 199.1494 -0.12640955069361193
  227.1443357921782 227.144 227.1443 0.15757462640449504
  261.14974539620533 261.150 261.1497 0.173832117599283
  279.21193150111606 279.212 279.2119 0.11282153825549861
  297.22250075567337 297.223 297.2225 0.002542449976311124
  341.21224684942337 341.212 341.2122 0.13730289645965144
  359.22300938197543 precursor 359.222783184909 0.6296846330891308
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.01352146693638 1429962.0142857146 46
  119.08670879545666 6180358.738095238 200
  141.05585443405877 18023577.57142857 582
  199.14937482561385 30883195.61904762 999
  227.1443357921782 3477852.9714285717 112
  261.14974539620533 2250269.347619048 72
  279.21193150111606 11463885.714285715 370
  297.22250075567337 4726800.571428572 152
  341.21224684942337 3017359.2857142854 97
  359.22300938197543 7443164.857142857 240
//