ACCESSION: MSBNK-BAFG-CSL2311108912
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00kf-1900000000-735a0969f184f5335d81
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  42.0469 1.7 35
  44.0625 1.2 24
  56.0572 0.8 16
  58.0742 1.7 35
  64.0429 0.5 10
  65.0453 15.6 323
  66.0396 0.6 12
  67.0507 0.6 12
  70.0717 1.3 26
  72.0857 4.6 95
  75.0267 0.8 16
  76.0345 0.5 10
  77.0436 7.7 159
  78.0385 5.4 111
  79.0482 0.8 16
  79.0617 0.9 18
  80.0536 1.3 26
  89.0418 7.4 153
  90.0392 4.2 87
  91.0566 7.2 149
  92.0519 8.6 178
  93.0593 1 20
  101.0398 1.7 35
  102.0475 2.2 45
  103.0548 4 82
  104.0504 1.4 29
  105.0718 0.8 16
  113.0381 1.7 35
  114.0465 1.5 31
  115.0548 19.3 400
  116.0504 4.9 101
  117.0519 6.5 134
  118.0534 2.2 45
  119.0595 0.8 16
  125.0391 1.6 33
  126.0475 3.7 76
  127.0539 7.5 155
  128.0561 6.4 132
  129.0574 1.7 35
  130.066 7.9 163
  131.0645 2.6 53
  138.0422 0.8 16
  139.0552 19.1 395
  140.0552 14.2 294
  141.0685 5.1 105
  142.0649 0.8 16
  143.0684 1.7 35
  144.0823 1.9 39
  149.0425 1.2 24
  150.0465 7.6 157
  151.0546 19.8 410
  152.0616 22.4 464
  153.0609 10.5 217
  154.0647 3.3 68
  155.0622 0.8 16
  163.0564 2.3 47
  164.0557 4.8 99
  165.0644 7.5 155
  166.0656 34.8 721
  167.0732 41 849
  168.0763 13.4 277
  176.045 0.6 12
  176.0584 1.2 24
  177.0571 9 186
  178.0639 9 186
  179.0678 12.6 261
  180.0793 10 207
  181.0786 1.4 29
  189.0686 1.2 24
  190.0642 6.1 126
  191.069 5.7 118
  192.0684 28.2 584
  193.0768 45.7 947
  194.0841 48.2 999
  195.091 3.5 72
  202.0635 0.6 12
  203.0709 0.6 12
  204.0768 1.2 24
  205.0753 4.3 89
  206.0843 1.8 37
  207.095 1.7 35
  216.0825 1 20
  217.0766 1.9 39
  218.0821 6.5 134
  219.0975 1.7 35
//