ACCESSION: MSBNK-BAFG-CSL2311108905
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0gw0-4900000000-b6be1e30baed96c5009b
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  42.0445 1.6 84
  44.0621 0.7 37
  65.0449 7 370
  66.0388 0.8 42
  72.0838 0.6 31
  73.0084 0.5 26
  74.0195 6.8 359
  75.0271 6.2 327
  76.0226 0.4 21
  76.035 2.5 132
  77.0427 10.7 565
  78.0388 0.8 42
  78.0517 1.5 79
  85.0126 1.1 58
  86.0186 2.5 132
  87.0257 4.7 248
  88.0333 3.1 163
  89.0417 10 528
  90.0427 1.3 68
  91.0569 1.1 58
  92.0506 0.6 31
  98.0168 3.7 195
  99.0233 3.3 174
  100.0227 0.5 26
  100.0334 0.9 47
  101.0374 1.3 68
  102.0466 3.9 206
  103.0575 0.8 42
  104.0509 0.6 31
  110.0178 0.8 42
  111.0204 1 52
  112.0293 0.8 42
  113.0397 8.2 433
  114.0415 2.7 142
  115.0547 6.4 338
  116.0482 0.7 37
  117.0522 0.5 26
  122.0149 0.9 47
  124.0287 0.7 37
  125.0387 1.9 100
  126.0463 5.6 296
  127.0551 1.6 84
  128.0605 0.8 42
  129.0447 0.4 21
  130.064 0.5 26
  131.0627 0.6 31
  137.0398 3.9 206
  138.0468 3.8 200
  139.0538 18.9 999
  140.0497 8.6 454
  149.0368 1.4 74
  150.0459 8.5 449
  151.0551 7.5 396
  152.0628 4.6 243
  161.0402 0.9 47
  162.0447 1.5 79
  163.0552 4.9 259
  164.0504 9.6 507
  165.0551 2.1 111
  166.063 2.9 153
  167.0709 0.4 21
  175.0427 0.6 31
  176.0502 0.6 31
  177.058 1.3 68
  178.0622 0.9 47
  179.066 0.5 26
  188.0477 1.1 58
  189.0528 0.5 26
  190.0644 1.4 74
  191.06 1.5 79
  192.0673 2.1 111
  216.0722 0.6 31
//