ACCESSION: MSBNK-BAFG-CSL23111018493
RECORD_TITLE: Trazodone; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0ufr-9000000000-45536150ddd13658ede4
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  35.9989 2.1 22
  37.0063 12.5 135
  38.0136 16.7 181
  39.0217 22.7 246
  40.0169 1.4 15
  41.0245 5.8 62
  41.0374 1.1 11
  42.0326 4.4 47
  49.0062 4.5 48
  50.0139 38.3 415
  51.0216 92.1 999
  52.0173 8 86
  52.03 5.9 63
  63.021 2 21
  64.0171 11.8 127
  65.0248 13.7 148
  65.0366 3.6 39
  66.02 3.8 41
  66.032 3.9 42
  67.0402 3.5 37
  73.0055 2.9 31
  74.0134 20.3 220
  75.0213 23.6 255
  76.0283 1.1 11
  77.037 7.8 84
  78.032 62.1 673
  79.04 7.1 77
  84.9818 3.8 41
  89.0369 5.2 56
  90.0442 1.7 18
  91.0522 7.5 81
  92.0352 5.6 60
  93.0435 1.9 20
  104.0488 1 10
  110.9974 8.8 95
  117.055 2.5 27
  118.0631 2.6 28
  119.0585 2.4 26
  130.0643 1.2 13
  131.0573 1.1 11
  138.0077 1.3 14
  139.0045 1.9 20
//