ACCESSION: MSBNK-BAFG-CSL2311108913
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0gw0-3900000000-d96b8a1c832d7b01bfe5
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  42.045 2 70
  44.0626 0.6 21
  52.0332 0.5 17
  56.0559 0.6 21
  58.0742 0.8 28
  64.0303 0.8 28
  64.0436 0.5 17
  65.0454 9.6 340
  66.0404 0.8 28
  67.0511 0.7 24
  72.0854 0.7 24
  74.0204 3.3 116
  75.0273 6 212
  76.036 2.8 99
  77.0436 12 425
  78.0432 4 141
  85.0108 0.7 24
  86.0193 1.8 63
  87.0261 2.9 102
  88.0345 2.5 88
  89.0416 12 425
  90.0372 0.5 17
  90.0485 1 35
  91.0569 3.1 109
  92.0528 1.3 46
  98.0177 2.3 81
  99.0251 2.7 95
  100.0302 1.1 38
  101.0414 2.1 74
  102.0476 4.3 152
  103.0555 2.1 74
  104.0525 0.6 21
  110.0168 0.8 28
  111.025 0.6 21
  113.0395 9.9 350
  114.048 3.2 113
  115.0555 9.7 343
  116.0503 1.8 63
  117.0539 1.1 38
  122.0164 0.7 24
  123.0192 0.5 17
  124.0337 0.5 17
  125.0386 2.5 88
  126.0464 6.4 226
  127.0537 3.9 138
  128.058 2 70
  129.0474 0.5 17
  130.0656 0.8 28
  137.0389 2.8 99
  138.0465 5.2 184
  139.0551 28.2 999
  140.05 13.9 492
  141.0567 0.9 31
  142.0596 0.5 17
  149.0399 1.5 53
  150.0461 12.8 453
  151.0546 10.5 371
  152.0622 9.8 347
  153.0609 0.5 17
  161.0386 0.9 31
  162.0481 2 70
  163.0547 6.2 219
  164.0494 12.3 435
  165.0575 4.2 148
  166.0652 8 283
  167.0741 1.8 63
  168.0724 0.5 17
  174.0402 0.6 21
  175.0454 0.7 24
  176.0552 1.2 42
  177.0545 2.1 74
  178.0653 1.4 49
  179.0598 0.6 21
  180.075 0.6 21
  188.0504 1.5 53
  189.0563 1.3 46
  190.0665 2.2 77
  191.0632 3.2 113
  192.0675 7.4 262
  193.0743 0.9 31
  194.0858 0.5 17
  202.0626 0.5 17
  203.0586 0.5 17
  205.0667 0.6 21
//