MassBank Record: MSBNK-BAFG-CSL23111018608
ACCESSION: MSBNK-BAFG-CSL23111018608
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Diazepam
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C16H13ClN2O
CH$EXACT_MASS: 284.0716
CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
CH$LINK: CAS
439-14-5
CH$LINK: INCHIKEY
AAOVKJBEBIDNHE-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.181 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0ir0-9400000000-a818d2a4233e8712a01f
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
35.9993 3.1 35
37.007 13.3 150
38.0148 10.9 123
39.0227 31.6 357
46.9681 2.8 31
48.9842 3.9 44
49.0073 5.4 61
50.0148 38.8 439
51.0225 51.3 581
52.018 1.8 20
52.0308 1 11
59.9986 6.5 73
60.9818 0.9 10
61.0064 30.6 346
61.9788 1 11
62.0145 49.9 565
63.0224 75.2 851
64.0188 2.3 26
64.0311 2.8 31
65.0377 13.9 157
71.9977 1.3 14
72.9833 17.2 194
73.0064 20.9 236
74.0145 88.2 999
75.0222 53.9 610
76.0189 5.4 61
76.0298 11.5 130
77.0376 22.8 258
78.0451 2.3 26
83.9755 1.1 12
83.9983 2.4 27
84.983 2.6 29
85.0066 7.8 88
86.0144 17.8 201
87.0218 18.1 205
88.0179 2.5 28
88.0286 4.7 53
89.0378 63.5 719
90.046 4.3 48
91.0532 4.8 54
96.9841 1.2 13
97.0058 2.6 29
98.014 27.3 309
99.0102 55.6 629
100.0185 22.4 253
101.0378 4.3 48
102.0317 1.4 15
102.0457 6.7 75
103.0406 1.1 12
108.9837 0.9 10
109.0056 2.5 28
110.0144 8.6 97
111.0028 1.5 16
111.0221 5.8 65
112.0195 1.4 15
113.0379 13 147
114.0338 2.4 27
114.0456 1.1 12
115.0536 12.2 138
116.048 1.1 12
117.0575 1.3 14
122.0142 9.5 107
123.0221 6.4 72
124.0289 4.3 48
125.037 8.6 97
126.0449 13.5 152
127.0428 1.8 20
127.0533 1.6 18
128.0496 1.3 14
134.0136 1.6 18
136.0229 1 11
137.0383 9.3 105
138.032 0.9 10
138.0452 3.4 38
139.0534 11 124
140.0483 2.1 23
149.0376 10 113
150.0457 48.6 550
151.053 23.4 265
152.0583 8.4 95
153.0532 1.5 16
161.0378 9.5 107
162.0451 16.6 188
163.0532 46 521
164.0558 7.3 82
165.0677 3 33
174.0457 2.7 30
175.0438 7.3 82
176.0496 6.6 74
177.0573 10.5 118
178.0671 3.2 36
188.0488 4.1 46
189.0556 1.4 15
190.0648 1.8 20
201.0574 1 11
203.058 1.4 15
//