MassBank Record: MSBNK-BAFG-CSL23111018600
ACCESSION: MSBNK-BAFG-CSL23111018600
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-0w2i-5900000000-2ab5ab1972fd33e1a45a
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
37.0068 5.6 21
38.0148 4.8 18
39.0227 26.1 101
50.0147 11.7 45
51.0227 40.2 155
59.9989 3.7 14
61.0068 12.7 49
62.0145 27 104
63.0223 79.7 308
64.0302 6.9 26
65.0382 42.3 163
72.9836 33.4 129
73.0059 8.1 31
74.0143 36 139
75.0223 54.2 209
76.0189 4.1 15
76.0298 7.9 30
77.0383 69.2 267
78.0328 3.3 12
78.0447 4.7 18
84.9832 4.7 18
86.0139 3.5 13
87.0217 6.8 26
88.0179 3.7 14
88.0301 6.9 26
89.0383 258 999
90.0457 40 154
91.0536 51.7 200
96.9837 3.6 13
98.014 4.9 18
99.0047 53 205
100.0177 80.7 312
101.0374 7.1 27
102.0346 17.9 69
103.0396 3.1 12
104.0489 11.5 44
108.9827 4.5 17
109.9915 4 15
110.9988 19.9 77
112.0058 3.2 12
113.0385 9 34
114.0339 8.7 33
115.0534 45.7 176
116.0484 33 127
117.0564 23.3 90
118.0649 15.1 58
122.9993 9.5 36
124.0001 2.9 11
125.0142 3.1 12
125.0375 11 42
126.0457 16 61
127.0526 13 50
128.0509 7.5 29
128.0614 3 11
130.0416 3.3 12
135.9943 13.5 52
137.0026 3.4 13
137.0386 6.7 25
138.0087 6.9 26
138.0441 4.9 18
139.0053 3.1 12
139.054 44.7 173
140.0479 12.3 47
142.0519 5.9 22
143.0605 6.4 24
149.0383 12.7 49
150.046 71.5 276
151.0535 111.9 433
152.0615 88.8 343
153.0575 13.6 52
161.037 3.1 12
162.0463 10 38
163.0051 3.6 13
163.0537 106.8 413
164.0015 11.6 44
164.0608 77.6 300
165.0698 106.6 412
166.0646 5.3 20
167.0738 3 11
175.0443 9.5 36
176.0595 42.5 164
177.0573 67.6 261
178.0653 86.7 335
179.0719 37.5 145
180.081 3.8 14
188.0495 10.7 41
189.0573 5.1 19
190.0649 27.1 104
191.072 18.1 70
192.0787 6.6 25
193.0894 3.5 13
201.0569 3 11
202.0604 6.2 24
203.0665 13.6 52
204.0682 10.3 39
205.0765 38.6 149
213.0329 8.3 32
239.0376 3.9 15
//