MassBank Record: AU155503

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8-hydroxy Mirtazapine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU155503
RECORD_TITLE: 8-hydroxy Mirtazapine; LC-ESI-QTOF; MS2; CE: 30 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 1555

CH$NAME: 8-hydroxy Mirtazapine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H19N3O CH$EXACT_MASS: 281.1528122 CH$SMILES: CN1CCN2C(C1)C1=CC=CC=C1CC1=CC(O)=CN=C21 CH$IUPAC: InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3 CH$LINK: CAS 102335-57-9 CH$LINK: PUBCHEM CID:11500131 CH$LINK: INCHIKEY DAWYIZBOUQIVNX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9674933 CH$LINK: COMPTOX DTXSID60467650
AC$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 30 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$CHROMATOGRAPHY: RETENTION_TIME 4.6 min AC$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 282.1599 MS$FOCUSED_ION: PRECURSOR_M/Z 282.1601 MS$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: splash10-03di-0090000000-b36da763444e1020f6db PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 144.0797 C10H10N+ 1 144.0808 -7.39 149.0696 C8H9N2O+ 1 149.0709 -9.26 166.064 C12H8N+ 1 166.0651 -6.71 211.086 C13H11N2O+ 1 211.0866 -2.57 212.089 C12[13]CH11N2O+ 1 212.0897 -3.3 213.0912 C11[13]C2H11N2O+ 1 213.0938 -12.66 223.0853 C14H11N2O+ 1 223.0866 -5.6 225.1018 C14H13N2O+ 1 225.1022 -2.01 226.1046 C13[13]CH13N2O+ 1 226.1053 -3.1 236.0938 C15H12N2O+ 1 236.0944 -2.79 239.1172 C15H15N2O+ 1 239.1179 -2.96 240.1197 C14[13]CH15N2O+ 1 240.1179 7.5 251.1175 C16H15N2O+ 1 251.1179 -1.73 253.1331 C16H17N2O+ 1 253.1335 -1.87 282.1597 C17H20N3O+ 1 282.1601 -1.55 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 144.0797 5948 7 149.0696 6612 8 166.064 6800 8 211.086 824044 999 212.089 93884 113 213.0912 4932 5 223.0853 5184 6 225.1018 124776 151 226.1046 16080 19 236.0938 5488 6 239.1172 30656 37 240.1197 5992 7 251.1175 52948 64 253.1331 4460 5 282.1597 59312 71 //