ACCESSION: MSBNK-BAFG-CSL23111018487
RECORD_TITLE: Trazodone; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0ufr-9000000000-3766f17d3343e9aa25ff
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  35.9984 1.6 15
  37.0059 8.9 84
  38.014 18 171
  39.0218 25 238
  40.0163 1.9 18
  41.0247 8.7 82
  41.0369 1.5 14
  42.0323 5.2 49
  49.0056 4.2 39
  50.0136 34.6 329
  51.0218 104.1 991
  52.0174 10.4 99
  52.0282 5.1 48
  63.0215 2.2 20
  64.0169 12.4 118
  65.0242 19.8 188
  65.0365 3.6 34
  66.0196 3.7 35
  66.0311 6 57
  67.0398 4.4 41
  73.0051 1.8 17
  74.0134 17.5 166
  75.0215 27.2 259
  76.0278 1.4 13
  77.0365 8.5 80
  78.0321 104.9 999
  79.0402 9.7 92
  80.0478 2.2 20
  84.9815 3.5 33
  89.0364 5.5 52
  90.0441 1.8 17
  91.0522 10.6 100
  92.0355 12.3 117
  93.0416 3.6 34
  104.0475 2 19
  110.9971 12.7 120
  117.0555 3.3 31
  118.0616 3.5 33
  119.0592 5.8 55
  120.0293 1.4 13
  130.0635 1.9 18
  131.0587 1.9 18
  138.0086 1.6 15
  139.0029 2 19
//