ACCESSION: MSBNK-BAFG-CSL2311108918
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-01ri-6900000000-24eb9cb3354420b1ebf7
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  42.0484 1.2 114
  44.0602 0.6 57
  56.0593 0.5 47
  58.0711 0.4 38
  65.0437 4.9 466
  73.0144 1 95
  74.0208 6.7 637
  75.0286 6.1 580
  76.0365 2.1 199
  77.043 8.7 827
  78.0377 0.4 38
  78.0492 1 95
  85.0109 1.4 133
  86.018 3.4 323
  87.0264 6.1 580
  88.0329 2.8 266
  89.0418 9.8 932
  90.0366 0.5 47
  91.0557 0.8 76
  98.0173 4.7 447
  99.0251 2.8 266
  100.0325 1.2 114
  101.0409 0.9 85
  102.0473 2.6 247
  103.0546 0.8 76
  104.051 0.7 66
  109.0083 0.5 47
  110.0159 1.3 123
  111.0242 1.6 152
  112.0237 0.6 57
  113.0385 7.1 675
  114.0356 1.7 161
  114.0485 0.8 76
  115.0556 3.4 323
  122.0136 1 95
  123.0188 0.6 57
  125.0411 1.4 133
  126.0471 3.5 333
  127.0432 0.5 47
  127.0571 0.8 76
  128.0538 0.6 57
  129.0526 0.5 47
  137.0395 3.5 333
  138.0478 3.2 304
  139.0549 10.5 999
  140.0491 4.3 409
  149.0419 1.3 123
  150.0464 7.2 685
  151.0535 4.3 409
  152.0634 2.4 228
  161.0361 1 95
  162.0452 1.9 180
  163.0548 3.5 333
  164.0499 7.1 675
  165.0538 1.3 123
  166.0659 1 95
  175.0464 0.5 47
  176.0487 0.5 47
  177.0617 0.9 85
  188.0505 0.6 57
  190.0655 0.8 76
  191.067 0.9 85
  192.068 0.8 76
//