MassBank Record: MSBNK-BAFG-CSL23111018604
ACCESSION: MSBNK-BAFG-CSL23111018604
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0173-4910000000-d4597baea55fe11c5550
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
39.0225 13.1 44
50.015 3 10
51.0222 18.3 61
58.0282 4.4 14
61.0062 5.6 18
62.0144 12 40
63.0222 43.7 147
64.0299 4.2 14
65.0378 55.8 188
72.9828 20.9 70
74.015 10.9 36
75.0219 33.2 112
76.0292 4.1 13
77.0378 86.5 292
78.0455 7.1 24
88.0287 4.6 15
89.0381 295.3 999
90.0455 93.7 316
91.0535 141.6 479
96.9832 3.1 10
98.9989 64.9 219
100.0173 59.4 200
102.0333 18.7 63
103.0398 4.4 14
104.0486 35.3 119
109.991 3.2 10
110.9985 33.9 114
112.0066 9.3 31
114.0107 4.1 13
114.0317 10.4 35
115.0518 26.4 89
116.0484 72.2 244
117.0562 67.9 229
118.0643 61.2 207
119.0721 8.8 29
122.9988 28.9 97
124.0011 9.5 32
125.0146 39.2 132
126.0454 4.4 14
127.0539 9.6 32
128.0517 8.5 28
129.0452 7.8 26
130.0385 6.6 22
135.9936 35.5 120
137.0014 14.1 47
138.0098 34.1 115
139.005 10.2 34
139.0536 19.8 66
140.0261 7.6 25
140.048 8.2 27
142.0511 9.7 32
143.0598 43.9 148
149.0388 3.2 10
150.0099 5.3 17
150.0459 18.8 63
151.0195 3.4 11
151.0536 71.3 241
152.0604 97 328
153.0674 21.7 73
154.0394 6.2 20
154.0641 3.6 12
163.0055 51.7 174
163.0538 47.5 160
164.0007 40.3 136
164.0612 58.4 197
165.0697 282.4 955
166.0642 14.8 50
167.0719 13.6 46
175.0486 4.1 13
176.0591 40.6 137
177.0592 63.4 214
178.065 95.8 324
179.0721 144.5 488
180.0796 43.4 146
188.0501 3.5 11
189.0546 4.8 16
190.0643 44.1 149
191.072 43 145
192.0798 50.2 169
193.0873 41.4 140
194.0956 8 27
199.0299 8.5 28
202.0639 7.3 24
203.0708 17.2 58
204.0789 37 125
205.0762 109.1 369
206.083 68.2 230
213.0347 35 118
214.0407 7.3 24
219.0913 8.7 29
239.037 27.3 92
240.0437 19 64
241.0524 10.5 35
//