MassBank Record: AU155109



 Mirtazapine; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU155109
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; HILIC; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 6.029 min AC$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 266.1662 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$SPLASH: splash10-0002-0940000000-2b3bcc5747a1d0420609 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0538 C9H7+ 1 115.0542 -3.54 144.0799 C10H10N+ 1 144.0808 -5.83 167.0717 C12H9N+ 1 167.073 -7.63 168.079 C12H10N+ 1 168.0808 -10.76 180.0798 C13H10N+ 1 180.0808 -5.6 182.0954 C13H12N+ 1 182.0964 -5.44 192.0797 C14H10N+ 1 192.0808 -5.68 194.0831 C13H10N2+ 1 194.0838 -3.98 195.0921 C13H11N2+ 1 195.0917 1.95 197.0971 C11[13]C2H11N2+ 1 197.0989 -9.29 207.0905 C14H11N2+ 1 207.0917 -5.64 209.1066 C14H13N2+ 1 209.1073 -3.32 210.1099 C13[13]CH13N2+ 1 210.1112 -6.22 218.0949 C16H12N+ 1 218.0964 -7.19 219.0913 C15H11N2+ 1 219.0917 -1.78 220.0979 C15H12N2+ 1 220.0995 -7.18 223.1222 C15H15N2+ 1 223.123 -3.36 224.1251 C14[13]CH15N2+ 1 224.1269 -8.12 235.1222 C16H15N2+ 1 235.123 -3.13 236.125 C15[13]CH15N2+ 1 236.1269 -8.07 264.1484 C17H18N3+ 1 264.1495 -4.33 266.1646 C17H20N3+ 1 266.1652 -2.12 267.1675 C16[13]CH20N3+ 1 267.1691 -5.75 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 115.0538 15980 6 144.0799 23128 9 167.0717 16968 6 168.079 16060 6 180.0798 48676 19 182.0954 58708 23 192.0797 16408 6 194.0831 158128 62 195.0921 2507960 999 197.0971 26248 10 207.0905 22704 9 209.1066 757408 301 210.1099 80548 32 218.0949 12888 5 219.0913 18120 7 220.0979 20776 8 223.1222 92112 36 224.1251 12604 5 235.1222 128824 51 236.125 22096 8 264.1484 33128 13 266.1646 155236 61 267.1675 25960 10 //

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