ACCESSION: MSBNK-LCSB-LU071205
RECORD_TITLE: Trazodone; LC-ESI-QFT; MS2; CE: 75; 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 6996
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6993
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 3252163.1875
MS$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$SPLASH: splash10-0002-5900000000-30b8644a5299f810a16d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.76
51.023 C4H3+ 1 51.0229 0.52
53.0022 C3HO+ 2 53.0022 -0.34
54.0338 C3H4N+ 1 54.0338 0.06
55.0416 C3H5N+ 1 55.0417 -0.82
56.0495 C3H6N+ 1 56.0495 1.12
65.0386 C5H5+ 1 65.0386 1.04
67.0416 C4H5N+ 1 67.0417 -0.78
68.0496 C4H6N+ 1 68.0495 1.21
69.0447 C3H5N2+ 1 69.0447 -0.25
70.0651 C4H8N+ 1 70.0651 -0.42
78.0338 C5H4N+ 1 78.0338 -0.13
79.0416 C5H5N+ 1 79.0417 -1.14
79.0543 C6H7+ 1 79.0542 0.76
80.0495 C5H6N+ 1 80.0495 -0.02
82.0287 C4H4NO+ 2 82.0287 -0.35
92.0369 C5H4N2+ 1 92.0369 0.18
92.0495 C6H6N+ 1 92.0495 -0.02
93.0448 C5H5N2+ 1 93.0447 0.61
94.0526 C5H6N2+ 1 94.0525 0.38
94.0652 C6H8N+ 1 94.0651 0.84
95.0365 C5H5NO+ 3 95.0366 -0.27
95.0605 C5H7N2+ 1 95.0604 0.96
96.0444 C5H6NO+ 3 96.0444 0.08
98.0486 CH9ClN3+ 3 98.048 6.7
104.0495 C7H6N+ 1 104.0495 0.57
105.0447 C6H5N2+ 1 105.0447 0.19
106.0652 C7H8N+ 1 106.0651 0.7
107.0604 C6H7N2+ 1 107.0604 0.12
110.0601 C6H8NO+ 3 110.06 0.27
111.0553 C5H7N2O+ 3 111.0553 0.26
116.0496 C8H6N+ 1 116.0495 0.9
117.0574 C8H7N+ 1 117.0573 1.12
118.0522 C7H6N2+ 1 118.0525 -2.97
118.0651 C8H8N+ 1 118.0651 -0.6
119.0604 C7H7N2+ 2 119.0604 0.43
119.0728 C8H9N+ 1 119.073 -0.88
120.0319 C6H4N2O+ 4 120.0318 0.4
120.0556 C6H6N3+ 2 120.0556 0.16
120.0682 C7H8N2+ 1 120.0682 -0.31
120.0807 C8H10N+ 1 120.0808 -0.84
121.0397 C6H5N2O+ 4 121.0396 0.18
121.076 C7H9N2+ 1 121.076 0.05
123.0553 C6H7N2O+ 4 123.0553 0.43
131.0604 C8H7N2+ 2 131.0604 0.52
132.0682 C8H8N2+ 2 132.0682 0.08
133.076 C8H9N2+ 2 133.076 -0.02
134.0601 C8H8NO+ 3 134.06 0.39
135.0427 C6H5N3O+ 3 135.0427 0.11
136.0505 C6H6N3O+ 3 136.0505 0.02
137.0712 C7H9N2O+ 4 137.0709 1.58
138.0106 C7H5ClN+ 3 138.0105 0.43
139.0057 C6H4ClN2+ 2 139.0058 -0.63
148.0505 C7H6N3O+ 3 148.0505 0.02
148.0868 C8H10N3+ 3 148.0869 -0.87
154.0418 C8H9ClN+ 3 154.0418 0.17
166.0418 C9H9ClN+ 3 166.0418 0.01
176.0819 C9H10N3O+ 3 176.0818 0.31
180.0767 C5H13ClN4O+ 1 180.0772 -2.97
194.0605 C10H11ClN2+ 3 194.0605 -0.38
209.084 C11H14ClN2+ 3 209.084 -0.21
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
50.0152 2411.6 1
51.023 5340.3 3
53.0022 2613.5 1
54.0338 7155.9 5
55.0416 4126.5 2
56.0495 10275.5 7
65.0386 4356.3 3
67.0416 4027.7 2
68.0496 3513.7 2
69.0447 12626.3 8
70.0651 36179.9 25
78.0338 98707.5 69
79.0416 4017.3 2
79.0543 2501.6 1
80.0495 65358.1 45
82.0287 7225.2 5
92.0369 36404.5 25
92.0495 6141.7 4
93.0448 106171.2 74
94.0526 27449.2 19
94.0652 6449.9 4
95.0365 12339.9 8
95.0605 17487 12
96.0444 1419925.2 999
98.0486 3193.7 2
104.0495 3673.5 2
105.0447 61073.3 42
106.0652 17077.2 12
107.0604 39636.7 27
110.0601 29305.1 20
111.0553 17948.2 12
116.0496 14190.3 9
117.0574 9227.9 6
118.0522 11166.2 7
118.0651 26716.1 18
119.0604 76931 54
119.0728 10307.8 7
120.0319 66273.7 46
120.0556 64044.1 45
120.0682 15147.7 10
120.0807 12896.5 9
121.0397 35505.4 24
121.076 98032.5 68
123.0553 53340.5 37
131.0604 23418.6 16
132.0682 23707 16
133.076 128459.8 90
134.0601 26704.1 18
135.0427 55790.4 39
136.0505 28503.7 20
137.0712 3085.4 2
138.0106 24075.8 16
139.0057 3441.9 2
148.0505 1403653.2 987
148.0868 299982 211
154.0418 13921.3 9
166.0418 28879.7 20
176.0819 135013.8 94
180.0767 23532.2 16
194.0605 16271.1 11
209.084 5403.5 3
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