ACCESSION: MSBNK-Athens_Univ-AU155105
RECORD_TITLE: 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 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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$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 5.5 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$FOCUSED_ION: BASE_PEAK 266.1649
MS$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0002-0900000000-1b44d823d26f0e0bcd4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 1 115.0542 -5.44
  116.0487 C8H6N+ 1 116.0495 -6.99
  117.0444 C7H5N2+ 1 117.0447 -2.36
  128.0604 C10H8+ 1 128.0621 -12.59
  131.0599 C8H7N2+ 1 131.0604 -3.9
  131.0718 C9H9N+ 1 131.073 -8.76
  139.0538 C11H7+ 1 139.0542 -3.02
  141.0683 C11H9+ 1 141.0699 -10.88
  144.0796 C10H10N+ 1 144.0808 -8.04
  151.0529 C12H7+ 1 151.0542 -9.04
  152.0607 C12H8+ 1 152.0621 -8.87
  153.0569 C11H7N+ 1 153.0573 -2.36
  153.0685 C12H9+ 1 153.0699 -9.25
  154.0643 C11H8N+ 1 154.0651 -5.63
  165.0687 C13H9+ 1 165.0699 -6.89
  168.0792 C12H10N+ 1 168.0808 -9.15
  169.0636 C10H7N3+ 1 169.0634 1.11
  177.0564 C13H7N+ 1 177.0573 -4.92
  180.0795 C13H10N+ 1 180.0808 -7.2
  182.0953 C13H12N+ 1 182.0964 -6.13
  191.0718 C14H9N+ 1 191.073 -6.16
  192.0788 C14H10N+ 1 192.0808 -10.26
  195.0907 C13H11N2+ 1 195.0917 -4.75
  196.0766 C13H10NO+ 2 196.0757 4.6
  197.0969 C11[13]C2H11N2+ 1 197.0989 -10.25
  205.0759 C14H9N2+ 1 205.076 -0.65
  206.0823 C14H10N2+ 1 206.0838 -7.59
  208.0975 C14H12N2+ 1 208.0995 -9.5
  218.0835 C15H10N2+ 1 218.0838 -1.53
  219.0911 C15H11N2+ 1 219.0917 -2.44
  220.0963 C14[13]CH11N2+ 1 220.0956 3.28
  221.1065 C15H13N2+ 1 221.1073 -3.51
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  115.0536 7628 15
  116.0487 3028 6
  117.0444 2828 5
  128.0604 2488 5
  131.0599 4228 8
  131.0718 5368 11
  139.0538 2960 6
  141.0683 6864 14
  144.0796 7540 15
  151.0529 5212 10
  152.0607 6536 13
  153.0569 2820 5
  153.0685 4120 8
  154.0643 4012 8
  165.0687 5608 11
  168.0792 36996 76
  169.0636 5896 12
  177.0564 4040 8
  180.0795 32276 66
  182.0953 5020 10
  191.0718 5216 10
  192.0788 6096 12
  195.0907 483244 999
  196.0766 3236 6
  197.0969 2824 5
  205.0759 5176 10
  206.0823 4436 9
  208.0975 4660 9
  218.0835 2940 6
  219.0911 16104 33
  220.0963 2952 6
  221.1065 2744 5
//