MassBank Record: AU155504

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8-hydroxy Mirtazapine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU155504
RECORD_TITLE: 8-hydroxy Mirtazapine; LC-ESI-QTOF; MS2; CE: 40 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 40 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-a610fbce71d7989b2766 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0534 C9H7+ 1 115.0542 -7.45 129.0687 C10H9+ 1 129.0699 -9.45 130.0642 C9H8N+ 1 130.0651 -7.36 131.0713 C9H9N+ 1 131.073 -12.49 141.0691 C11H9+ 1 141.0699 -5.26 147.0541 C8H7N2O+ 1 147.0553 -8.3 149.0702 C8H9N2O+ 1 149.0709 -5.17 156.0795 C11H10N+ 1 156.0808 -8.43 168.0789 C12H10N+ 1 168.0808 -11.46 169.0746 C11H9N2+ 1 169.076 -8.53 181.0752 C12H9N2+ 1 181.076 -4.33 183.0902 C12H11N2+ 1 183.0917 -8.33 184.0738 C12H10NO+ 1 184.0757 -10.24 194.0828 C13H10N2+ 1 194.0838 -5.27 208.0744 C14H10NO+ 1 208.0757 -6.35 211.0861 C13H11N2O+ 1 211.0866 -2.55 212.0891 C12[13]CH11N2O+ 1 212.0897 -2.83 213.0921 C11[13]C2H11N2O+ 1 213.0938 -8.12 222.0777 C14H10N2O+ 1 222.0788 -5 224.0929 C14H12N2O+ 1 224.0944 -6.58 225.1017 C14H13N2O+ 1 225.1022 -2.61 226.1045 C13[13]CH13N2O+ 1 226.1053 -3.54 237.1008 C15H13N2O+ 1 237.1022 -6.19 239.1172 C15H15N2O+ 1 239.1179 -3 251.1175 C16H15N2O+ 1 251.1179 -1.75 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 115.0534 6828 9 129.0687 4584 6 130.0642 4696 6 131.0713 3892 5 141.0691 4272 6 147.0541 4320 6 149.0702 7196 10 156.0795 5064 7 168.0789 3888 5 169.0746 3964 5 181.0752 4144 5 183.0902 7268 10 184.0738 5364 7 194.0828 4432 6 208.0744 3944 5 211.0861 692128 999 212.0891 77368 111 213.0921 4616 6 222.0777 4424 6 224.0929 5312 7 225.1017 63504 91 226.1045 9808 14 237.1008 4464 6 239.1172 30656 44 251.1175 52948 76 //