ACCESSION: MSBNK-LCSB-LU071206
RECORD_TITLE: Trazodone; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 712
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6960
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6956
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 371.1513
CH$SMILES: ClC1=CC=CC(=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1
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$LINK: CHEMSPIDER
5332
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.407 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 372.1586
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2737671.25
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0002-9500000000-e8c982a4451a0f63705a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.45
51.0229 C4H3+ 1 51.0229 -0.6
53.0022 C3HO+ 2 53.0022 -0.2
54.0337 C3H4N+ 1 54.0338 -1.42
55.0417 C3H5N+ 1 55.0417 1.53
56.0495 C3H6N+ 1 56.0495 0.51
65.0387 C5H5+ 1 65.0386 1.39
67.0416 C4H5N+ 1 67.0417 -1
68.0494 C4H6N+ 1 68.0495 -0.81
69.0447 C3H5N2+ 1 69.0447 -0.25
70.0287 C3H4NO+ 2 70.0287 -1.07
70.0651 C4H8N+ 1 70.0651 -0.2
78.0338 C5H4N+ 1 78.0338 -0.43
79.0416 C5H5N+ 1 79.0417 -0.56
79.0543 C6H7+ 1 79.0542 0.37
80.0494 C5H6N+ 1 80.0495 -0.88
82.0287 C4H4NO+ 2 82.0287 -0.26
92.0369 C5H4N2+ 1 92.0369 -0.07
92.0495 C6H6N+ 1 92.0495 0.4
93.0447 C5H5N2+ 1 93.0447 -0.05
94.0526 C5H6N2+ 1 94.0525 0.38
94.0651 C6H8N+ 1 94.0651 -0.05
95.0365 C5H5NO+ 3 95.0366 -0.59
95.0603 C5H7N2+ 1 95.0604 -0.49
96.0443 C5H6NO+ 3 96.0444 -0.48
98.0485 CH9ClN3+ 3 98.048 5.54
104.0495 C7H6N+ 1 104.0495 0.06
105.0447 C6H5N2+ 1 105.0447 0.05
106.0652 C7H8N+ 1 106.0651 0.7
107.0603 C6H7N2+ 1 107.0604 -0.38
110.06 C6H8NO+ 3 110.06 -0.7
111.0552 C5H7N2O+ 3 111.0553 -0.63
116.0496 C8H6N+ 1 116.0495 0.7
117.0573 C8H7N+ 1 117.0573 0.34
118.0525 C7H6N2+ 1 118.0525 -0.57
118.0652 C8H8N+ 1 118.0651 0.57
119.0604 C7H7N2+ 1 119.0604 0.3
119.0729 C8H9N+ 1 119.073 -0.69
120.0318 C6H4N2O+ 3 120.0318 -0.04
120.0556 C6H6N3+ 2 120.0556 -0.28
120.0682 C7H8N2+ 1 120.0682 -0.24
120.0807 C8H10N+ 1 120.0808 -0.52
121.0396 C6H5N2O+ 3 121.0396 -0.14
121.076 C7H9N2+ 1 121.076 -0.46
123.0552 C6H7N2O+ 3 123.0553 -1.06
131.0604 C8H7N2+ 2 131.0604 -0.06
132.0681 C8H8N2+ 2 132.0682 -0.5
133.0761 C8H9N2+ 2 133.076 0.33
134.0601 C8H8NO+ 3 134.06 0.5
135.0426 C6H5N3O+ 3 135.0427 -1.02
136.0505 C6H6N3O+ 3 136.0505 -0.2
137.0707 C7H9N2O+ 3 137.0709 -1.87
138.0105 C7H5ClN+ 3 138.0105 -0.23
139.0056 C6H4ClN2+ 2 139.0058 -1.18
148.0505 C7H6N3O+ 3 148.0505 -0.4
148.0869 C8H10N3+ 3 148.0869 -0.45
154.0416 C8H9ClN+ 3 154.0418 -1.21
166.0418 C9H9ClN+ 3 166.0418 -0.08
176.0817 C9H10N3O+ 3 176.0818 -0.99
180.0765 C5H13ClN4O+ 1 180.0772 -4.07
194.0605 C10H11ClN2+ 3 194.0605 -0.06
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
50.0151 11028.6 5
51.0229 14056.5 7
53.0022 5911.1 3
54.0337 10729.2 5
55.0417 5493 2
56.0495 12666.5 6
65.0387 5028.9 2
67.0416 6714.8 3
68.0494 2582.1 1
69.0447 7688.8 4
70.0287 4930.3 2
70.0651 32188.5 17
78.0338 218186.4 116
79.0416 8988.6 4
79.0543 3105 1
80.0494 72581.7 38
82.0287 7855.6 4
92.0369 110228.8 58
92.0495 8839.7 4
93.0447 112070.2 59
94.0526 28739.7 15
94.0651 10553.7 5
95.0365 39993.7 21
95.0603 12671.8 6
96.0443 1866555.9 999
98.0485 4485.7 2
104.0495 10165.1 5
105.0447 47990.8 25
106.0652 15683.1 8
107.0603 45540.2 24
110.06 36101.9 19
111.0552 10312 5
116.0496 16466.4 8
117.0573 16766.2 8
118.0525 16039.3 8
118.0652 31564.2 16
119.0604 108755.6 58
119.0729 13467.1 7
120.0318 111049.9 59
120.0556 83812.1 44
120.0682 8760.6 4
120.0807 7353.3 3
121.0396 45939.2 24
121.076 92351.8 49
123.0552 33873.7 18
131.0604 27421.1 14
132.0681 19921.9 10
133.0761 41580.9 22
134.0601 14070 7
135.0426 26931.6 14
136.0505 26726.5 14
137.0707 2783.8 1
138.0105 34355.3 18
139.0056 6325.9 3
148.0505 526006.4 281
148.0869 101063.9 54
154.0416 16423 8
166.0418 10196.1 5
176.0817 18874.7 10
180.0765 7021.1 3
194.0605 8575.1 4
//
