ACCESSION: MSBNK-BAFG-CSL23111018492
RECORD_TITLE: Trazodone; 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$NAME: Trazodone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 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$SPLASH: splash10-004i-9100000000-1ec329659963b700e187
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  37.0063 4.6 11
  38.0136 9.6 23
  39.0218 21.7 53
  41.0248 9.4 23
  41.0367 4.7 11
  42.0324 6.9 17
  50.0136 15.8 39
  51.0218 90.3 223
  52.0172 7.2 17
  64.0164 7 17
  65.0244 33.7 83
  66.0204 4.7 11
  66.0325 21.5 53
  67.0397 9.6 23
  74.0132 6.2 15
  75.0209 18.4 45
  77.0375 9.2 22
  78.0326 404.4 999
  79.0399 32.1 79
  80.0482 9.8 24
  89.0355 6.1 15
  91.0521 11 27
  92.0352 77 190
  93.0427 23.5 58
  104.0472 4.8 11
  105.0429 4.4 10
  110.9978 28.9 71
  117.0555 9.1 22
  118.0631 19.3 47
  119.0581 34.7 85
  120.0307 19.8 48
  120.0531 5.5 13
  130.0639 5.9 14
  131.0588 8.9 21
  138.008 5.6 13
  139.0054 6.9 17
//