ACCESSION: MSBNK-BAFG-CSL23111018498
RECORD_TITLE: Trazodone; 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$NAME: Trazodone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₉H₂₂ClN₅O
CH$EXACT_MASS: 371.1513
CH$SMILES: C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl
CH$IUPAC: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2
CH$LINK: CAS 19794-93-5
CH$LINK: INCHIKEY PHLBKPHSAVXXEF-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 7.095 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 372.1586
MS$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$SPLASH: splash10-004i-9400000000-4f6b6b4a6c54ca254fc0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  39.0218 10.8 15
  51.0215 29.1 42
  65.0249 9.1 13
  66.0319 18.7 27
  70.0636 7.6 11
  78.0323 684.9 999
  79.0401 37.2 54
  80.0478 20.1 29
  92.0352 95.2 138
  93.0429 49.5 72
  94.0501 9.1 13
  105.0427 22.5 32
  107.0583 14.7 21
  110.9974 21.3 31
  116.0471 9.9 14
  117.055 7.8 11
  118.0623 27.1 39
  119.0589 55.8 81
  120.0306 63.3 92
  120.0525 23.2 33
  121.0388 15.9 23
  121.0738 28.8 42
  131.0581 15.9 23
  132.0667 7.7 11
  133.073 14.5 21
  135.0416 7.8 11
  136.0487 9.4 13
  138.0084 16.7 24
  148.049 111.3 162
  154.0395 7.5 10
//