MassBank Record: AU155111

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Mirtazapine; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU155111
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; HILIC; CE: 50 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 1551

CH$NAME: Mirtazapine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H19N3 CH$EXACT_MASS: 265.1578976 CH$SMILES: CN1CCN2C(C1)C1=C(CC3=C2N=CC=C3)C=CC=C1 CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 CH$LINK: CAS 61337-67-5 CH$LINK: CHEBI 6950 CH$LINK: KEGG C07570 CH$LINK: PUBCHEM CID:4205 CH$LINK: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4060 CH$LINK: COMPTOX DTXSID0023325
AC$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 ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Water 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$CHROMATOGRAPHY: RETENTION_TIME 6.029 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 266.1663 MS$FOCUSED_ION: PRECURSOR_M/Z 266.1652 MS$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$SPLASH: splash10-0005-0900000000-db7215d96fc89adb2319 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0539 C9H7+ 1 115.0542 -2.49 116.049 C8H6N+ 1 116.0495 -4.15 117.0442 C7H5N2+ 1 117.0447 -4.57 128.0611 C10H8+ 1 128.0621 -7.07 130.0647 C9H8N+ 1 130.0651 -2.96 131.0597 C8H7N2+ 1 131.0604 -4.9 131.0717 C9H9N+ 1 131.073 -9.55 139.0538 C11H7+ 1 139.0542 -3.08 141.0692 C11H9+ 1 141.0699 -4.52 144.08 C10H10N+ 1 144.0808 -5.47 151.0537 C12H7+ 1 151.0542 -3.76 152.0608 C12H8+ 1 152.0621 -8.33 153.0578 C11H7N+ 1 153.0573 3.05 153.0682 C12H9+ 1 153.0699 -11.18 154.0643 C11H8N+ 1 154.0651 -5.64 165.0689 C13H9+ 1 165.0699 -5.77 166.0645 C12H8N+ 1 166.0651 -3.47 167.0724 C12H9N+ 1 167.073 -3.55 168.0796 C12H10N+ 1 168.0808 -6.77 169.0647 C10H7N3+ 1 169.0634 7.39 177.0568 C13H7N+ 1 177.0573 -2.59 178.0645 C13H8N+ 1 178.0651 -3.54 179.0716 C13H9N+ 1 179.073 -7.79 180.0798 C13H10N+ 1 180.0808 -5.16 182.0952 C13H12N+ 1 182.0964 -6.96 191.0721 C14H9N+ 1 191.073 -4.45 192.0785 C14H10N+ 1 192.0808 -11.88 193.0756 C13H9N2+ 1 193.076 -2 194.0834 C13H10N2+ 1 194.0838 -2.19 195.0911 C13H11N2+ 1 195.0917 -2.89 197.0979 C12H11N3+ 1 197.0947 16.14 205.0756 C14H9N2+ 1 205.076 -2.08 206.0819 C14H10N2+ 1 206.0838 -9.55 207.0909 C14H11N2+ 1 207.0917 -3.77 208.0976 C14H12N2+ 1 208.0995 -9.19 209.1066 C14H13N2+ 1 209.1073 -3.61 218.0839 C15H10N2+ 1 218.0838 0.42 219.0909 C15H11N2+ 1 219.0917 -3.41 220.0957 C15H12N2+ 1 220.0995 -17.05 221.1061 C15H13N2+ 1 221.1073 -5.41 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 115.0539 38672 19 116.049 12524 6 117.0442 14052 7 128.0611 9888 5 130.0647 41624 21 131.0597 18772 9 131.0717 21244 10 139.0538 12912 6 141.0692 32540 16 144.08 35320 17 151.0537 31728 16 152.0608 29260 14 153.0578 16148 8 153.0682 16984 8 154.0643 19844 10 165.0689 27008 13 166.0645 41084 20 167.0724 253116 128 168.0796 194400 98 169.0647 17552 8 177.0568 18120 9 178.0645 118476 59 179.0716 115560 58 180.0798 155924 78 182.0952 24244 12 191.0721 24724 12 192.0785 23632 11 193.0756 106896 54 194.0834 1864292 943 195.0911 1973008 999 197.0979 10120 5 205.0756 25436 12 206.0819 21312 10 207.0909 45732 23 208.0976 18608 9 209.1066 64044 32 218.0839 17508 8 219.0909 74588 37 220.0957 15944 8 221.1061 10636 5 //