ACCESSION: MSBNK-BAFG-CSL2311108909
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Mirtazapine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₇H₁₉N₃
CH$EXACT_MASS: 265.1579
CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4
CH$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: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.459 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 266.1652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0002-1910000000-d42bbc62e189788b4af8
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  65.045 3.5 12
  70.0706 4.1 14
  72.0866 48.7 167
  91.0583 3.5 12
  92.0526 13.5 46
  105.0718 3.1 10
  115.0552 11.1 38
  116.0506 3.3 11
  117.0464 6.6 22
  130.0659 4.2 14
  131.0705 4.7 16
  141.0698 3 10
  144.0808 4.3 14
  151.054 6 20
  166.0671 3.1 10
  167.0741 18.4 63
  168.0805 14.3 49
  178.0655 14 48
  179.073 10.4 35
  180.0812 16.1 55
  181.0806 3 10
  182.0958 6.9 23
  192.0817 4.5 15
  193.0768 9.1 31
  194.084 83.9 289
  195.0915 289.6 999
  206.0861 3.3 11
  207.092 7.4 25
  209.1071 39 134
  218.0896 4.8 16
  219.0925 9.6 33
  223.1238 7.7 26
  235.1221 10.3 35
  264.1503 3.6 12
  266.1648 27.2 93
//