ACCESSION: MSBNK-BAFG-CSL2311108917
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0005-0900000000-52f52b0c98573c63cc85
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  65.0455 7.2 33
  70.0696 4 18
  72.0868 26 119
  91.0583 5.5 25
  92.053 20.2 93
  105.072 3.6 16
  115.0552 12.4 57
  116.0511 6.2 28
  117.0463 9.1 41
  130.0659 5.6 25
  131.0694 8.4 38
  141.0716 5 23
  144.0805 6.3 29
  151.0548 11.1 51
  152.0611 4.6 21
  153.0628 5.3 24
  154.0658 2.7 12
  165.0706 4.4 20
  166.0655 5.6 25
  167.0736 30.1 138
  168.0808 25.6 118
  177.0596 3.1 14
  178.0663 23.3 107
  179.0728 17.5 80
  180.0808 23.8 109
  181.0808 5.9 27
  182.0955 3.7 17
  191.0736 5.2 23
  192.0785 6.3 29
  193.0765 14.7 67
  194.0841 148.5 684
  195.0916 216.6 999
  205.0764 4.4 20
  206.0869 4.7 21
  207.0941 8.6 39
  208.1001 2.9 13
  209.1071 15.8 72
  217.0892 3.1 14
  218.0847 3.6 16
  219.092 13.1 60
  220.1011 2.2 10
//