MassBank Record: AU155101

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Mirtazapine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU155101
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1551

CH$NAME: Mirtazapine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H19N3 CH$EXACT_MASS: 265.1578976 CH$SMILES: CN1CCN2C(C1)C1=C(CC3=C2N=CC=C3)C=CC=C1 CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 CH$LINK: CAS 61337-67-5 CH$LINK: CHEBI 6950 CH$LINK: KEGG C07570 CH$LINK: PUBCHEM CID:4205 CH$LINK: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4060 CH$LINK: COMPTOX DTXSID0023325
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 5.5 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 266.165 MS$FOCUSED_ION: PRECURSOR_M/Z 266.1652 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-014i-0090000000-57eb768d0827fa54b248 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 195.9010 C13H11N2+ 1 195.0917 -3.7 209.1063 C14H13N2+ 1 209.1073 -4.9 223.1229 C15H15N2+ 1 223.1230 -0.4 235.1224 C16H15N2+ 1 235.1230 -2.5 266.1652 C17H20N3+ 1 266.1652 -0.06 267.1683 C16[13]CH20N3+ 1 267.1682 0.37 268.1711 C15[13]C2H20N3+ 1 268.1712 -0.36 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 195.9010 17464 15 209.1063 4444 4 223.1229 1296 1 235.1224 772 1 266.1652 1183148 999 267.1683 213344 180 268.1711 16108 14 //