MassBank Record: AU155505

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8-hydroxy Mirtazapine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU155505
RECORD_TITLE: 8-hydroxy Mirtazapine; LC-ESI-QTOF; MS2; CE: 50 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 50 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 282.1598 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-0390000000-90971f99f4d166418265 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0535 C9H7+ 1 115.0542 -6.18 116.0492 C8H6N+ 1 116.0495 -2.79 128.0611 C10H8+ 1 128.0621 -7.2 129.0689 C10H9+ 1 129.0699 -7.8 130.0642 C9H8N+ 1 130.0651 -7.34 131.0715 C9H9N+ 1 131.073 -11.23 133.0386 C7H5N2O+ 1 133.0396 -7.71 134.0468 C7H6N2O+ 1 134.0475 -4.72 135.0548 C7H7N2O+ 1 135.0553 -3.88 140.0493 C10H6N+ 1 140.0495 -1.58 142.0639 C10H8N+ 1 142.0651 -8.84 143.0713 C10H9N+ 1 143.073 -11.8 145.0632 C8H7N3+ 2 145.0634 -1.54 145.0853 C10H11N+ 1 145.0886 -22.89 147.054 C8H7N2O+ 1 147.0553 -8.59 149.0695 C8H9N2O+ 1 149.0709 -9.37 151.0495 C5H5N5O+ 2 151.0489 3.94 152.061 C12H8+ 1 152.0621 -6.75 153.0683 C12H9+ 1 153.0699 -10.07 155.0599 C10H7N2+ 1 155.0604 -3.32 155.0707 C11H9N+ 1 155.073 -14.62 157.0838 C6H11N3O2+ 1 157.0846 -5.26 165.0682 C13H9+ 1 165.0699 -10.1 168.0772 C12H10N+ 1 168.0808 -21.35 169.0751 C11H9N2+ 1 169.076 -5.33 170.0955 C12H12N+ 1 170.0964 -5.37 178.0647 C13H8N+ 1 178.0651 -2.21 180.0797 C13H10N+ 1 180.0808 -5.73 182.0596 C12H8NO+ 1 182.06 -2.56 192.0669 C13H8N2+ 1 192.0682 -6.75 193.0743 C13H9N2+ 1 193.076 -8.81 194.0595 C13H8NO+ 1 194.06 -2.73 195.0893 C13H11N2+ 1 195.0917 -11.93 197.0784 C11H9N4+ 1 197.0822 -19.12 198.0901 C13H12NO+ 1 198.0913 -6.05 206.0827 C14H10N2+ 1 206.0838 -5.72 207.0901 C14H11N2+ 1 207.0917 -7.68 208.0738 C14H10NO+ 1 208.0757 -9.2 208.0979 C14H12N2+ 1 208.0995 -7.66 211.0858 C13H11N2O+ 1 211.0866 -3.75 212.0891 C11H10N5+ 1 212.0931 -18.87 213.092 C11[13]C2H11N2O+ 1 213.0938 -8.86 221.0705 C14H9N2O+ 1 221.0709 -1.87 222.0773 C14H10N2O+ 1 222.0788 -6.79 224.0923 C14H12N2O+ 1 224.0944 -9.63 225.1015 C14H13N2O+ 1 225.1022 -3.28 226.1053 C13[13]CH13N2O+ 1 226.1061 -3.82 234.0784 C15H10N2O+ 1 234.0788 -1.59 235.086 C15H11N2O+ 1 235.0866 -2.54 236.0904 C14[13]CH11N2O+ 1 236.0905 -0.2 237.1014 C15H13N2O+ 1 237.1022 -3.44 239.1177 C15H15N2O+ 1 239.1179 -0.8 249.1016 C16H13N2O+ 1 249.1022 -2.65 250.0972 C15H12N3O+ 1 250.0975 -0.98 251.1171 C16H15N2O+ 1 251.1179 -3.09 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 115.0535 7964 27 116.0492 5756 20 128.0611 5664 19 129.0689 6968 24 130.0642 9048 31 131.0715 4928 17 133.0386 2428 8 134.0468 2404 8 135.0548 1924 6 140.0493 2980 10 142.0639 2496 8 143.0713 2544 8 145.0632 1552 5 145.0853 1836 6 147.054 5304 18 149.0695 3360 11 151.0495 2908 10 152.061 3664 12 153.0683 4552 15 155.0599 2304 8 155.0707 3104 10 157.0838 2152 7 165.0682 1652 5 168.0772 6352 22 169.0751 5488 19 170.0955 2500 8 178.0647 1664 5 180.0797 5132 17 182.0596 3696 12 192.0669 3616 12 193.0743 5024 17 194.0595 2716 9 195.0893 2856 9 197.0784 5020 17 198.0901 5452 19 206.0827 1456 5 207.0901 2796 9 208.0738 3616 12 208.0979 1584 5 211.0858 286092 999 212.0891 34248 119 213.092 1704 5 221.0705 6100 21 222.0773 3804 13 224.0923 4568 15 225.1015 15436 53 226.1053 2728 9 234.0784 2936 10 235.086 19020 66 236.0904 4752 16 237.1014 2816 9 239.1177 2116 7 249.1016 3244 11 250.0972 2288 7 251.1171 2228 7 //