MassBank Record: IA000166



 Resolvin D2-[d5]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000166
RECORD_TITLE: Resolvin D2-[d5]; LC-ESI-QFT; MS2; CE: 20.0; R=30.000; [M-H]1-
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_0000129.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 20.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: Resolvin D2-[d5] CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C22H32O5 CH$EXACT_MASS: 376.22497 CH$SMILES: C(C/C=C\C[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](C/C=C\CC)O)O)O)C(O)=O CH$IUPAC: InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1 CH$LINK: CHEBI CHEBI:81565 CH$LINK: LIPIDMAPS LMFA04000007 CH$LINK: INCHIKEY IKFAUGXNBOBQDM-XFMPMKITSA-N CH$LINK: PUBCHEM CID:11383310
AC$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 380.2491 MS$FOCUSED_ION: PRECURSOR_M/Z 380.2491 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-00o3-1955000000-8c5b70802fcbc1a35ec7 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.013516380673366 59.014 59.0135 0.27757501864122025 69.03439294724237 69.034 69.0344 -0.10216294530815458 113.0609617687407 113.061 113.0609 0.5463315849747863 135.08173188709077 135.082 135.0817 0.23605781361733852 141.05584862118675 141.056 141.0558 0.34469470061490304 175.0765598842076 175.077 175.0765 0.3420459489382143 215.14424641927084 215.144 215.1442 0.21575887623852769 259.134027390253 259.134 259.134 0.10569918637322218 277.14462134951634 277.145 277.1446 0.07703385288283703 380.2491992768787 precursor 380.249081534909 0.30964432375510687 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.013516380673366 2364957.606666667 92 69.03439294724237 5060882.928571428 197 113.0609617687407 8251965.071428572 322 135.08173188709077 3321270.528571429 129 141.05584862118675 2.060188104761905E7 803 175.0765598842076 1.079929319047619E7 420 215.14424641927084 7976367.747619047 310 259.134027390253 7721874.561904763 300 277.14462134951634 1.0748039628571428E7 417 380.2491992768787 2.565131942857143E7 999 //

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