ACCESSION: MSBNK-Athens_Univ-AU227105
RECORD_TITLE: Trazodone; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 6.016 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$FOCUSED_ION: BASE_PEAK 372.1596
MS$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: splash10-0002-0900000000-8cf95ef2b360d2c6fd94
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0647 C8H8N+ 1 118.0651 -3.99
119.0597 C7H7N2+ 2 119.0604 -5.55
120.0311 C4H2N5+ 4 120.0305 4.83
120.0551 C6H6N3+ 3 120.0556 -4.26
121.0388 C4H3N5+ 4 121.0383 4.23
121.0754 C7H9N2+ 2 121.076 -4.76
131.0593 C8H7N2+ 3 131.0604 -8.24
132.0671 C8H8N2+ 3 132.0682 -8.58
133.0752 C8H9N2+ 3 133.076 -6.01
135.0421 C6H5N3O+ 3 135.0427 -4.66
136.0494 C6H6N3O+ 3 136.0505 -8.15
138.0093 C8N3+ 3 138.0087 4.46
148.0498 C7H6N3O+ 3 148.0505 -4.85
148.0864 C8H10N3+ 3 148.0869 -3.67
149.0528 C6[13]CH6N3O+ 1 149.0544 -11.16
149.0892 C7[13]CH10N3+ 1 149.0908 -10.67
154.0409 C11H6O+ 3 154.0413 -2.92
166.0408 C9H9ClN+ 3 166.0418 -5.98
168.0377 C9H9[37]ClN+ 1 168.0394 -10.33
176.0812 C9H10N3O+ 3 176.0818 -3.57
177.0841 C8[13]CH10N3O+ 1 177.0857 -9.09
194.0596 C13H8NO+ 3 194.06 -2.49
209.0833 C14H11NO+ 3 209.0835 -1.26
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
118.0647 9956 6
119.0597 27896 19
120.0311 12116 8
120.0551 21116 14
121.0388 12888 9
121.0754 36424 25
131.0593 13000 9
132.0671 10228 7
133.0752 88776 62
135.0421 33052 23
136.0494 23252 16
138.0093 8608 6
148.0498 1429988 999
148.0864 311708 217
149.0528 87268 60
149.0892 20112 14
154.0409 13820 9
166.0408 24628 17
168.0377 7356 5
176.0812 445784 311
177.0841 35824 25
194.0596 15336 10
209.0833 15936 11
//
