ACCESSION: MSBNK-BAFG-CSL2311108911
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0006-0900000000-48f136738f0511b79fb9
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  58.0743 2.4 13
  65.0457 10.4 59
  70.0709 2.1 12
  72.0863 14 80
  77.0432 2.6 14
  78.0394 3.6 20
  89.0415 2.3 13
  90.0384 2.9 16
  91.0566 7.3 42
  92.0522 17.4 100
  103.0567 3.8 21
  105.071 2.3 13
  115.0554 13.7 78
  116.0502 8 46
  117.0462 9.7 55
  127.0554 3.8 21
  128.0571 4.8 27
  129.0642 1.8 10
  130.0659 7.9 45
  131.0634 6.5 37
  139.056 3 17
  140.058 4.8 27
  141.0693 7.5 43
  144.0807 4.8 27
  150.0463 1.8 10
  151.0551 17.7 101
  152.0613 10.3 59
  153.062 8 46
  154.0635 3.4 19
  165.0697 5.2 29
  166.0654 11.3 65
  167.0732 44.8 258
  168.0813 25.9 149
  177.0575 5.2 29
  178.0655 21.4 123
  179.0729 21.5 123
  180.0804 22.3 128
  181.0811 3.5 20
  191.0724 5.5 31
  192.0716 7.1 40
  193.0767 37.7 217
  194.0839 173.4 999
  195.0919 99.5 573
  205.0745 6.9 39
  206.0823 3.3 19
  207.0888 7.2 41
  209.1076 2.5 14
  216.0833 1.8 10
  218.0848 6 34
  219.0916 10.6 61
//