MassBank Record: IA000167



 Resolvin D2-[d5]; LC-ESI-QFT; MS2; CE: 30.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000167
RECORD_TITLE: Resolvin D2-[d5]; LC-ESI-QFT; MS2; CE: 30.0; 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 30.0 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 30.0 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$SPLASH: splash10-00or-2910000000-998bf0e4c1a447dba742 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01351737976074 59.014 59.0135 0.2945048292623875 69.03439521789551 69.034 69.0344 -0.06927132700915299 113.06096153259277 113.061 113.0609 0.5442429059887952 135.08173141479492 135.082 135.0817 0.23256144177767019 141.0558639526367 141.056 141.0558 0.45338537453825545 175.07655181884766 175.077 175.0765 0.2959783160289677 215.1442527770996 215.144 215.1442 0.24531035276469795 259.13404388427733 259.134 259.134 0.1693497469617961 277.14463195800784 277.145 277.1446 0.11531167407600615 380.2494155883789 precursor 380.249081534909 0.8785122334758915 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 59.01351737976074 5778530.01 212 69.03439521789551 1.066666955E7 391 113.06096153259277 1.0233982075E7 375 135.08173141479492 4902313.5 179 141.0558639526367 1.1760171675E7 431 175.07655181884766 2.71800454E7 999 215.1442527770996 6479099.015 237 259.13404388427733 1537149.2900000003 56 277.14463195800784 832688.2189999999 30 380.2494155883789 666623.4 24 //

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