ACCESSION: MSBNK-BAFG-CSL2311108904
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-00kf-1900000000-65f7ba6cbd217af6191a
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  42.0462 2.8 23
  44.0622 2.2 18
  58.0728 3 24
  65.046 16.2 134
  70.0707 2 16
  72.0865 8.5 70
  77.0439 4.2 34
  78.0381 5.5 45
  80.0559 1.4 11
  89.0422 4.8 39
  90.0366 4 33
  91.0559 7.6 63
  92.0525 13.9 115
  103.055 3.9 32
  104.0553 1.7 14
  105.0707 1.7 14
  115.0552 18.8 156
  116.0508 7 58
  117.0494 8.3 68
  118.0551 2.4 19
  126.0485 1.6 13
  127.0554 8.2 68
  128.0543 6.7 55
  129.0555 1.5 12
  130.0645 11.2 93
  131.0624 4.3 35
  139.0559 8.6 71
  140.0582 9.3 77
  141.0682 7.5 62
  143.0703 1.5 12
  144.0805 2.8 23
  150.0458 3.4 28
  151.0546 23.3 193
  152.0622 17.7 147
  153.0591 9.1 75
  154.0651 3.5 29
  163.0513 1.5 12
  164.0591 2.9 24
  165.0692 6 49
  166.0654 23.9 198
  167.0738 52.7 437
  168.0793 19.8 164
  176.0491 1.2 9
  177.0573 9.4 78
  178.0649 15.3 127
  179.072 19.6 162
  180.0796 18.1 150
  181.0788 1.3 10
  190.0663 4.1 34
  191.0739 4 33
  192.068 18 149
  193.0764 53.8 447
  194.0838 120.2 999
  195.0911 25.3 210
  204.077 2.2 18
  205.0746 5.7 47
  206.0841 2.5 20
  207.0931 4.1 34
  216.0797 1.8 14
  218.0848 9.8 81
  219.0924 4.3 35
//