MassBank Record: MSBNK-BAFG-CSL23111018602
ACCESSION: MSBNK-BAFG-CSL23111018602
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-0iki-9600000000-a90686aacf3358540c86
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
35.9996 2.1 21
37.0068 10.2 105
38.0149 9.2 95
39.0225 33.4 346
46.9671 2.4 24
48.9829 3.3 34
49.0063 3.4 35
50.0147 30.1 312
51.0226 48.7 505
52.0182 1.3 13
52.0303 1.4 14
59.9984 6.7 69
60.9818 1.1 11
61.0067 22.2 230
61.9776 1.9 19
62.0144 40.1 415
63.0224 80.6 836
64.0179 2.3 23
64.0296 3.8 39
65.0377 20 207
72.9834 19.7 204
73.0064 17.1 177
74.0144 76.7 795
75.0219 49.7 515
76.0174 4.6 47
76.03 13.3 137
77.0376 28.8 298
78.033 1.4 14
78.0452 3 31
83.9755 1.4 14
83.9981 1.6 16
84.9825 4.2 43
85.0064 4.5 46
86.0137 12.3 127
87.0221 15.4 159
88.0181 3.3 34
88.0306 5.6 58
89.0376 96.3 999
90.0449 5.9 61
91.0529 9.5 98
96.9838 1.8 18
97.0065 2.2 22
98.0142 20.8 215
99.0101 52.2 541
100.0176 35.5 368
101.0367 4.7 48
102.0452 9.4 97
103.043 1 10
104.0477 1.1 11
108.9822 1.6 16
109.0074 3.2 33
110.0141 7.1 73
110.9991 2.4 24
111.0216 5.5 57
112.0157 1.3 13
113.0377 14.9 154
114.0335 2.5 25
114.0437 2.2 22
115.0523 17.1 177
116.0477 3.4 35
117.0561 2.8 29
122.0146 5.1 52
123.0216 6 62
124.0314 3.7 38
125.0378 11.4 118
126.0454 18.8 195
127.0409 3.9 40
127.0528 3 31
128.0488 2.7 28
128.0607 1 10
137.0373 8 82
138.0453 3.8 39
139.0538 19.5 202
140.0489 5.5 57
149.0377 10.8 112
150.0455 66.2 686
151.0535 39.4 408
152.0603 17.4 180
153.0565 2.8 29
161.0378 9.9 102
162.0447 19.2 199
163.0536 63.4 657
164.0612 14.7 152
165.0676 8 82
174.0449 4.2 43
175.0418 8.7 90
176.0494 11.7 121
177.0564 22.8 236
178.0646 8.1 84
188.0476 5.7 59
189.0535 1.9 19
190.0651 4.2 43
201.0594 1.3 13
202.053 1 10
203.0663 2.6 26
204.0547 1.6 16
//