ACCESSION: MSBNK-BAFG-CSL2311108903
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0frf-2900000000-b6d75e8391564ce24fb8
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  42.0473 1.8 48
  44.0614 0.8 21
  56.0574 1 26
  58.074 1.2 32
  64.0373 1.4 37
  65.0449 13.3 358
  66.0385 0.8 21
  67.0465 0.5 13
  70.0714 0.5 13
  72.0868 1.7 45
  74.02 1.9 51
  75.0303 2.3 61
  76.0371 1.7 45
  77.043 12.4 333
  78.0398 5.1 137
  79.0437 0.6 16
  79.0514 0.6 16
  80.0536 1.1 29
  86.0198 0.7 18
  87.0255 1 26
  88.0371 1.2 32
  89.0423 11.6 312
  90.0382 0.9 24
  90.0482 1.8 48
  91.0546 6.6 177
  92.0526 3.7 99
  93.0583 0.5 13
  98.019 0.7 18
  99.0254 1.4 37
  101.0403 2.9 78
  102.0475 4 107
  103.0553 4.8 129
  104.0554 1.3 35
  113.0403 5.5 148
  114.0465 3.8 102
  115.0559 17.6 473
  116.0502 2 53
  117.0575 2.1 56
  118.051 0.8 21
  119.0601 0.8 21
  123.0208 0.5 13
  124.0249 0.4 10
  124.0377 0.4 10
  125.04 3.3 88
  126.0469 7.5 201
  127.0545 6.5 175
  128.0585 5.4 145
  129.0554 1.7 45
  130.0647 4.8 129
  131.061 1.3 35
  137.0372 1.1 29
  138.0464 3.7 99
  139.0547 37.1 999
  140.0513 20.1 541
  141.0612 3 80
  142.0548 0.5 13
  142.0678 0.4 10
  149.038 1.7 45
  150.0472 15.4 414
  151.0539 14.4 387
  152.0615 21.1 568
  153.056 4.6 123
  154.0668 1.2 32
  155.062 0.6 16
  162.0465 0.5 13
  163.0552 9.2 247
  164.0512 11.6 312
  165.0592 8.2 220
  166.0654 26.5 713
  167.0745 11.1 298
  168.0755 3.7 99
  175.0394 0.9 24
  176.0488 1.4 37
  176.0609 1.1 29
  177.0568 5.5 148
  178.064 3.7 99
  179.0651 5.1 137
  180.0798 2.4 64
  187.0511 0.7 18
  188.0551 1.4 37
  189.0616 1.8 48
  190.0646 6 161
  191.0631 6.9 185
  192.0682 27.1 729
  193.0761 14 376
  194.0843 3.4 91
  205.0793 3 80
  216.0728 1.1 29
  217.0779 1.2 32
  218.0871 1.6 43
//