MassBank Record: AU155508

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8-OH-Mirtazapine; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU155508
RECORD_TITLE: 8-OH-Mirtazapine; LC-ESI-QTOF; MS2; HILIC; CE: 20 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 1555

CH$NAME: 8-OH-Mirtazapine CH$NAME: 8-Hydroxymirtazapine 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters AC$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 25 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.281 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 282.16 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-001i-0090000000-a22da48c786336f610d9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 211.0862 C13H11N2O+ 1 211.0866 -1.75 212.0891 C12[13]CH11N2O+ 1 212.0905 -6.61 225.1018 C14H13N2O+ 1 225.1022 -1.86 226.1049 C13[13]CH13N2O+ 1 226.1061 -5.51 239.1172 C15H15N2O+ 1 239.1179 -2.76 251.1174 C16H15N2O+ 1 251.1179 -2.11 252.1206 C15[13]CH15N2O+ 1 252.1218 -4.55 280.1439 C17H18N3O+ 1 280.1444 -2.01 282.1601 C17H20N3O+ 1 282.1601 0.05 283.1632 C16[13]CH20N3O+ 1 283.164 -2.96 284.1653 C15[13]C2H20N3O+ 1 284.1673 -7.3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 211.0862 557172 400 212.0891 63296 45 225.1018 92140 66 226.1049 13116 9 239.1172 39300 28 251.1174 42964 30 252.1206 8024 5 280.1439 23672 17 282.1601 1389004 999 283.1632 203928 146 284.1653 14540 10 //