ACCESSION: MSBNK-Athens_Univ-AU155104
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.4 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$FOCUSED_ION: BASE_PEAK 266.1652
MS$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$SPLASH: splash10-0002-0900000000-ba0af76733c8ba5925ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0538 C9H7+ 1 115.0542 -4.14
  180.0798 C13H10N+ 1 180.0808 -5.38
  181.0857 C12[13]CH10N+ 1 181.0847 5.74
  193.0757 C13H9N2+ 1 193.076 -1.56
  195.0911 C13H11N2+ 1 195.0917 -2.81
  209.1069 C14H13N2+ 1 209.1073 -1.89
  220.0978 C15H12N2+ 1 220.0995 -7.63
  223.1222 C15H15N2+ 1 223.123 -3.33
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  115.0538 7992 8
  180.0798 24852 24
  181.0857 5760 5
  193.0757 5868 5
  195.0911 995920 999
  209.1069 57072 57
  220.0978 5408 5
  223.1222 5520 5
//