MassBank Record: IA000126



 Resolvin D1-[d5]; LC-ESI-QFT; MS2; CE: 40.0; R=30.000; [M-H]1- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: IA000126
RECORD_TITLE: Resolvin D1-[d5]; LC-ESI-QFT; MS2; CE: 40.0; 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_0001333.mzML
COMMENT: PROCESSING averaging of repeated ion fragments at 40.0 NCE within 5 ppm window [MS, MS:1000575, mean of spectra, ]

CH$NAME: Resolvin D1-[d5] CH$COMPOUND_CLASS: Natural Product; Lipid Standard CH$FORMULA: C22H32O5 CH$EXACT_MASS: 376.22497 CH$SMILES: C(\CCC(O)=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)O)O CH$IUPAC: InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1 CH$LINK: CHEBI CHEBI:81564 CH$LINK: LIPIDMAPS LMFA04000006 CH$LINK: INCHIKEY OIWTWACQMDFHJG-CCFUIAGSSA-N CH$LINK: PUBCHEM CID:44251266
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$FOCUSED_ION: BASE_PEAK 380.2491 MS$FOCUSED_ION: PRECURSOR_M/Z 380.2491 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]1-
PK$SPLASH: splash10-00di-1930000000-f296c1d1532464839f07 PK$ANNOTATION: m/z annotation exact_mass error(ppm) 59.01349353790283 59.013 59.0133 3.2795641462357388 121.06591097513835 121.066 121.0658 0.9166514271618605 135.08161163330078 135.081 135.0814 1.5667094120960599 141.05575561523438 141.056 141.0557 0.3942785323341269 163.07655461629233 163.076 163.0764 0.9481218147507765 220.17548497517905 220.175 220.1753 0.8401268400386074 238.18604787190756 238.186 238.1859 0.6208256137258941 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 59.01349353790283 628257.2250000001 308 121.06591097513835 2038308.2916666667 999 135.08161163330078 581831.0391666666 285 141.05575561523438 608384.6091666666 298 163.07655461629233 105757.65950000001 51 220.17548497517905 1226680.6833333333 601 238.18604787190756 81236.97791666667 39 //

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