ACCESSION: MSBNK-BAFG-CSL2311108914
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0frl-2900000000-b6d488f5aa6168a38157
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  42.0414 0.6 17
  42.0473 1.2 35
  44.0595 0.5 14
  56.0586 1 29
  58.0715 1.2 35
  64.0382 1.1 32
  65.0453 10.7 320
  66.0424 1.1 32
  72.0867 0.8 23
  74.0208 2.2 65
  75.0281 4.2 125
  76.0359 2.4 71
  77.0435 12 358
  78.0373 2.2 65
  78.0482 1.7 50
  79.0464 0.8 23
  80.0537 0.6 17
  86.0193 0.9 26
  87.0253 2.3 68
  88.0335 1.8 53
  89.0415 12.3 367
  90.0358 0.6 17
  90.0485 1.2 35
  91.0567 3.6 107
  92.0506 1.8 53
  98.017 1.7 50
  99.0234 2.6 77
  100.0305 1 29
  101.0394 2.8 83
  102.0484 4.1 122
  103.0555 2.4 71
  104.0515 0.8 23
  111.024 0.5 14
  112.0339 0.5 14
  113.0397 6.3 188
  114.0467 3.9 116
  115.0548 12.9 385
  116.0514 1.7 50
  117.0582 1 29
  118.0548 0.6 17
  122.0158 0.4 11
  123.0264 0.5 14
  125.04 3.3 98
  126.0469 7.8 233
  127.0544 5.1 152
  128.0595 3 89
  129.0608 0.4 11
  130.0673 2.4 71
  131.0619 1.3 38
  137.0411 1.9 56
  138.0463 4.7 140
  139.0548 33.4 999
  140.0506 16.9 505
  141.0624 1.2 35
  149.0356 1 29
  149.0459 0.6 17
  150.0469 12.8 382
  151.0536 14.5 433
  152.0622 15.6 466
  153.0586 2.1 62
  154.0615 0.7 20
  155.0603 0.8 23
  162.0498 1.3 38
  163.0538 8 239
  164.0504 11.5 343
  165.0586 5.3 158
  166.0651 15 448
  167.0723 5.9 176
  168.0692 1 29
  174.0439 0.7 20
  175.0482 0.9 26
  176.0534 1.8 53
  177.054 2.8 83
  178.064 2 59
  179.0667 1.6 47
  180.0786 1 29
  187.0581 0.5 14
  188.0525 1.4 41
  189.0596 1.7 50
  190.0634 3.9 116
  191.0595 5.5 164
  192.0674 15.1 451
  193.0768 4 119
  194.084 0.7 20
  205.076 1.7 50
  217.0722 0.8 23
  218.0794 0.5 14
//