MassBank Record: AU155510

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8-OH-Mirtazapine; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU155510
RECORD_TITLE: 8-OH-Mirtazapine; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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 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$FOCUSED_ION: BASE_PEAK 282.1599 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-03di-0190000000-70e5da52663de427a805 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0541 C9H7+ 1 115.0542 -1.39 130.0646 C9H8N+ 1 130.0651 -3.68 141.0691 C11H9+ 1 141.0699 -5.44 144.0798 C10H10N+ 1 144.0808 -6.48 147.0545 C8H7N2O+ 1 147.0553 -5.55 149.0698 C8H9N2O+ 1 149.0709 -7.87 156.0795 C11H10N+ 1 156.0808 -7.89 166.0642 C12H8N+ 1 166.0651 -5.42 167.0705 C12H9N+ 1 167.073 -14.68 168.0792 C12H10N+ 1 168.0808 -9.38 181.0751 C12H9N2+ 1 181.076 -4.96 182.0832 C12H10N2+ 1 182.0838 -3.64 183.0668 C12H9NO+ 1 183.0679 -5.89 183.0903 C12H11N2+ 1 183.0917 -7.69 184.0744 C12H10NO+ 1 184.0757 -6.75 194.0827 C13H10N2+ 1 194.0838 -5.83 195.0673 C13H9NO+ 1 195.0679 -2.99 196.0746 C13H10NO+ 1 196.0757 -5.62 197.0786 C13H11NO+ 1 197.0835 -24.88 198.0901 C13H12NO+ 1 198.0913 -6.26 208.0752 C14H10NO+ 1 208.0757 -2.56 210.0785 C13H10N2O+ 1 210.0788 -1.48 211.0861 C13H11N2O+ 1 211.0866 -2.32 212.0893 C12[13]CH11N2O+ 1 212.0905 -5.43 213.0924 C11[13]C2H11N2O+ 1 213.0938 -6.84 222.0778 C14H10N2O+ 1 222.0788 -4.55 223.0857 C14H11N2O+ 1 223.0866 -4.19 224.093 C14H12N2O+ 1 224.0944 -6.4 225.1015 C14H13N2O+ 1 225.1022 -3.12 226.1049 C13[13]CH13N2O+ 1 226.1061 -5.54 235.0858 C15H11N2O+ 1 235.0866 -3.2 236.0928 C15H12N2O+ 1 236.0944 -6.88 237.1006 C15H13N2O+ 1 237.1022 -6.85 239.1171 C15H15N2O+ 1 239.1179 -3.48 251.1171 C16H15N2O+ 1 251.1179 -3.08 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 115.0541 8340 6 130.0646 6608 5 141.0691 7332 6 144.0798 14352 12 147.0545 6768 5 149.0698 10192 8 156.0795 6700 5 166.0642 62512 52 167.0705 18840 15 168.0792 6504 5 181.0751 7860 6 182.0832 13832 11 183.0668 12312 10 183.0903 11972 10 184.0744 7804 6 194.0827 8048 6 195.0673 11344 9 196.0746 27024 22 197.0786 6520 5 198.0901 18108 15 208.0752 6012 5 210.0785 143656 120 211.0861 1190248 999 212.0893 121228 101 213.0924 7056 5 222.0778 6896 5 223.0857 17680 14 224.093 8484 7 225.1015 109780 92 226.1049 15096 12 235.0858 24468 20 236.0928 12976 10 237.1006 7636 6 239.1171 18424 15 251.1171 23984 20 //