ACCESSION: MSBNK-BAFG-CSL23111018491
RECORD_TITLE: Trazodone; 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$NAME: Trazodone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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$SPLASH: splash10-004i-9200000000-339ab5ae194252a2309f
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  39.0219 15.2 25
  41.0243 6.4 10
  42.0327 6.5 11
  50.0135 6.4 10
  51.0216 51.8 88
  65.0243 17.6 30
  66.0326 22.2 37
  67.0402 7.1 12
  75.021 8 13
  78.0325 585.4 999
  79.0399 34.7 59
  80.0478 16.5 28
  91.0514 7 11
  92.0356 103.1 175
  93.043 42.2 72
  94.0512 11.2 19
  104.0475 7.5 12
  105.043 13.1 22
  107.0583 9.7 16
  110.9974 24.6 41
  117.0549 7.8 13
  118.0634 29.7 50
  119.0588 52.9 90
  120.0304 50.3 85
  120.0521 14.3 24
  121.0381 8.2 13
  121.074 14.7 25
  131.0598 13.2 22
  133.0733 6.2 10
  138.0088 11.2 19
  139.0051 7.7 13
  148.0484 33.7 57
//