ACCESSION: MSBNK-Athens_Univ-AU227104
RECORD_TITLE: Trazodone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.006 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$FOCUSED_ION: BASE_PEAK 372.1588
MS$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$SPLASH: splash10-002b-0900000000-c5594f18688323fdd3e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0596 C7H7N2+ 2 119.0604 -6.69
  120.0548 C6H6N3+ 3 120.0556 -6.97
  121.075 C7H9N2+ 2 121.076 -8.1
  133.0751 C8H9N2+ 3 133.076 -7.31
  135.0418 C6H5N3O+ 3 135.0427 -6.72
  136.0489 C6H6N3O+ 2 136.0505 -12.03
  148.0496 C7H6N3O+ 3 148.0505 -6.08
  148.0862 C8H10N3+ 3 148.0869 -4.99
  149.0526 C6[13]CH6N3O+ 1 149.0544 -12.37
  149.089 C7[13]CH10N3+ 1 149.0908 -11.99
  154.0406 C9H4N3+ 3 154.04 3.95
  166.0405 C10H4N3+ 3 166.04 3.21
  176.081 C9H10N3O+ 3 176.0818 -4.58
  177.0839 C8[13]CH10N3O+ 1 177.0857 -10.16
  194.0596 C13H8NO+ 3 194.06 -2.15
  209.083 C14H11NO+ 3 209.0835 -2.38
  237.1144 C16H15NO+ 3 237.1148 -1.59
  372.1588 C19H23ClN5O+ 1 372.1586 0.53
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  119.0596 12128 6
  120.0548 11396 5
  121.075 20764 10
  133.0751 97408 50
  135.0418 19660 10
  136.0489 13280 6
  148.0496 1714356 889
  148.0862 411448 213
  149.0526 98616 51
  149.089 25116 13
  154.0406 10032 5
  166.0405 13240 6
  176.081 1924556 999
  177.0839 137580 71
  194.0596 10144 5
  209.083 33684 17
  237.1144 20276 10
  372.1588 12476 6
//