MassBank Record: AU155107



 Mirtazapine; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU155107
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: , Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 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 ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 17.1-25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.044 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 266.1665 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: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-014i-0090000000-440c1e4aba389401496c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 195.0913 C13H11N2+ 1 195.0917 -2.06 196.094 C12[13]CH11N2+ 1 196.0956 -7.93 209.1067 C14H13N2+ 1 209.1073 -3.04 266.1634 C17H20N3+ 1 266.1652 -6.61 266.17 C17H20N3+ 1 266.1652 18.23 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 195.0913 98836 39 196.094 14216 5 209.1067 23944 9 266.1634 2513280 999 266.17 2442900 971 //

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