ACCESSION: MSBNK-Athens_Univ-AU227106
RECORD_TITLE: Trazodone; LC-ESI-QTOF; MS2; CE: Ramp 23.7-35.6 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2271

CH$NAME: Trazodone
CH$NAME: 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₂ClN₅O
CH$EXACT_MASS: 371.1512880
CH$SMILES: c1ccn2c(c1)nn(c2=O)CCCN3CCN(CC3)c4cccc(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 25332-39-2
CH$LINK: CHEBI 9654
CH$LINK: KEGG C07156
CH$LINK: PUBCHEM CID:5533
CH$LINK: INCHIKEY PHLBKPHSAVXXEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5332
CH$LINK: COMPTOX DTXSID5045043

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.7-35.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.998 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 372.1584
MS$FOCUSED_ION: PRECURSOR_M/Z 372.1586
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-004i-0902000000-1f5819428d39f2fc7938
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0749 C8H9N2+ 3 133.076 -8.73
  148.0494 C7H6N3O+ 3 148.0505 -7.42
  148.086 C8H10N3+ 3 148.0869 -5.92
  149.0523 C6[13]CH6N3O+ 1 149.0544 -14.55
  176.0813 C9H10N3O+ 3 176.0818 -3.27
  177.0838 C8[13]CH10N3O+ 1 177.0857 -10.74
  209.083 C14H11NO+ 3 209.0835 -2.44
  237.1145 C16H15NO+ 3 237.1148 -1.42
  372.1588 C19H23ClN5O+ 1 372.1586 0.68
  373.1613 C18[13]CH23ClN5O+ 1 373.1625 -3.14
  374.156 C19H23[37]ClN5O+ 1 374.1562 -0.56
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  133.0749 30412 12
  148.0494 938128 378
  148.086 159384 64
  149.0523 50980 20
  176.0813 2473712 999
  177.0838 276528 111
  209.083 14136 5
  237.1145 34512 13
  372.1588 635868 256
  373.1613 112644 45
  374.156 164824 66
//