ACCESSION: MSBNK-BAFG-CSL2311108915
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00kf-1900000000-d4c0273c992a61c5540e
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  42.0458 2 54
  56.0582 1 27
  58.0752 1.4 37
  64.033 1.2 32
  65.0455 12.9 349
  66.0385 0.7 18
  66.0466 0.5 13
  67.0483 0.7 18
  70.0704 0.9 24
  72.0849 2.2 59
  74.0189 0.9 24
  75.0283 1.7 46
  76.0348 0.8 21
  77.0434 9.3 251
  78.0386 4.7 127
  79.0535 0.9 24
  80.0548 1.4 37
  88.0368 0.6 16
  89.0418 9.8 265
  90.0348 0.8 21
  90.0474 2.7 73
  91.0557 5.8 157
  92.0513 5 135
  93.06 0.5 13
  98.0169 0.6 16
  99.0259 0.7 18
  101.0414 2.3 62
  102.0466 3.3 89
  103.0561 4.2 113
  104.0489 0.9 24
  105.0681 0.4 10
  113.0389 2.3 62
  114.0459 2.1 56
  115.0552 19.3 522
  116.0511 3.8 102
  117.058 2.5 67
  118.0529 1 27
  119.0583 0.4 10
  125.0404 2.8 75
  126.0481 5.8 157
  127.0546 8.5 230
  128.0572 6.6 178
  129.0593 1.2 32
  130.0656 6.4 173
  131.0627 2 54
  137.041 0.8 21
  138.0457 1.6 43
  139.0548 29.6 801
  140.0531 18.3 495
  141.062 2.9 78
  142.0651 0.5 13
  143.0767 0.5 13
  144.0814 1 27
  149.0452 0.9 24
  150.0467 12 324
  151.0539 19.4 525
  152.0626 21.2 573
  153.0561 6.5 175
  154.0658 1.6 43
  155.0675 0.6 16
  162.0425 0.4 10
  163.0531 6 162
  164.0539 7.5 203
  165.0605 8.3 224
  166.0651 36.9 999
  167.0727 23.8 644
  168.0722 7.1 192
  176.0474 0.7 18
  176.0602 1.4 37
  177.0575 7.2 194
  178.0651 6.7 181
  179.0673 7.8 211
  180.0782 5.8 157
  181.0769 0.8 21
  188.0516 1.3 35
  189.0665 1.3 35
  190.0652 6.6 178
  191.0651 4.5 121
  192.0681 32.5 879
  193.0769 34.5 934
  194.0841 16.3 441
  195.0921 0.5 13
  202.0628 0.5 13
  203.0761 0.4 10
  204.0794 0.5 13
  205.0776 3.9 105
  206.0806 1.2 32
  216.0689 1 27
  217.0744 1.5 40
  218.0846 4.2 113
  219.0936 0.6 16
//