ACCESSION: MSBNK-BAFG-CSL23111018499
RECORD_TITLE: Trazodone; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0fb9-9100000000-ec98a74483db4589b211
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  37.0061 7.7 43
  38.0136 15.4 86
  39.0218 26 146
  41.0246 7.6 42
  41.0372 1.9 10
  42.0329 4.8 26
  49.0058 2.9 16
  50.0136 28.1 157
  51.0218 102.9 577
  52.0173 9.1 51
  52.0289 6 33
  64.0164 10.5 58
  65.0246 27.1 152
  66.0198 5.3 29
  66.0321 10.7 60
  67.0402 5.9 33
  74.0132 14.3 80
  75.0213 28.5 160
  77.0368 10.3 57
  78.0322 177.9 999
  79.0396 17 95
  80.0468 4.2 23
  84.9816 3 16
  89.037 6.5 36
  90.0437 2.4 13
  91.052 12.4 69
  92.035 28.3 158
  93.043 6.1 34
  104.0472 2.1 11
  110.9975 21.5 120
  117.0551 4.8 26
  118.0625 7.9 44
  119.0576 11.8 66
  120.0305 3.9 21
  130.0632 3.9 21
  131.0577 3.8 21
  138.0085 2.6 14
  139.0039 4.1 23
//