ACCESSION: MSBNK-BAFG-CSL2311108910
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-000i-9800000000-302adc9b32bd4eeb820d
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  42.0439 1.1 134
  52.0262 0.6 73
  56.0581 0.5 60
  64.0306 0.9 109
  65.0456 3.3 402
  73.0152 1 121
  74.0203 8.2 999
  75.027 5.7 694
  76.0356 2.5 304
  77.0433 5.8 706
  78.0399 0.6 73
  78.0484 0.5 60
  85.0113 2.1 255
  86.0184 5.1 621
  87.0265 6.3 767
  88.0209 0.9 109
  88.0332 1.7 207
  89.0409 7.7 938
  91.0592 0.8 97
  98.0168 5.8 706
  99.0244 2.7 328
  100.03 0.8 97
  101.0406 0.8 97
  102.0488 1.6 194
  109.0073 0.9 109
  110.0158 1.9 231
  111.0232 1.7 207
  112.0205 0.8 97
  113.0393 5.8 706
  114.0364 1.4 170
  114.0505 0.6 73
  115.056 2 243
  116.0482 0.4 48
  122.0149 1.5 182
  123.0237 0.6 73
  124.0315 0.6 73
  125.035 0.8 97
  126.0465 2.7 328
  127.0514 0.5 60
  137.0399 2.8 341
  138.0436 1.8 219
  139.0539 6.3 767
  140.0505 2.7 328
  149.0393 0.9 109
  150.0473 5 609
  151.0536 2.9 353
  152.0628 1 121
  161.0385 1.2 146
  162.0502 1.4 170
  163.055 2.2 268
  164.05 3.7 450
  175.0432 0.5 60
  187.0443 0.5 60
  188.0465 1 121
  190.0637 0.5 60
  191.0653 0.7 85
//