MassBank Record: MSBNK-BAFG-CSL23111018612
ACCESSION: MSBNK-BAFG-CSL23111018612
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-0w91-9300000000-7b4ebf6bca13f4a9ccdf
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
35.9989 3.5 38
37.0071 15.3 168
38.0147 13.6 149
39.0227 34.8 382
46.9678 2.6 28
48.9832 3.2 35
49.0064 8.5 93
50.0148 42.8 470
51.0226 47.2 519
52.0176 1.7 18
52.0307 1.3 14
59.9983 9.3 102
60.9831 1.2 13
61.0066 33.9 372
62.0146 51.2 563
63.0223 69.7 766
64.017 2.1 23
64.0301 2.5 27
65.0381 10.6 116
71.9991 1.5 16
72.9836 12.8 140
73.0061 24.4 268
74.0145 90.8 999
75.0217 41.6 457
76.0175 4.3 47
76.0299 9.6 105
77.0377 16.4 180
78.046 1.8 19
83.9755 1 11
83.9985 2.5 27
84.9824 2 22
85.0066 11.6 127
86.0141 22.4 246
87.0222 19.4 213
88.0176 2.7 29
88.0287 3.9 42
89.0381 48.6 534
90.0451 2.1 23
91.0528 1.7 18
97.007 4.7 51
98.0143 37.5 412
99.0096 51 561
100.0171 12.2 134
101.038 2.5 27
102.0342 1.3 14
102.0454 3.9 42
109.0057 5 55
110.0136 10.4 114
111.021 8.3 91
112.0181 1.2 13
113.0375 9.2 101
114.032 2.7 29
115.0544 7.2 79
122.0132 9.3 102
123.0078 1.7 18
123.0207 5.5 60
124.029 3 33
125.0381 6.2 68
126.0453 9.2 101
127.042 2.4 26
134.0156 1.6 17
136.0235 1 11
137.0381 5.5 60
138.0418 2.2 24
139.0528 6.3 69
140.0489 2 22
149.0379 7.8 85
150.0459 35.7 392
151.0519 11.7 128
152.0595 3.4 37
161.0372 9.9 108
162.0451 13.9 152
163.0533 26.4 290
164.0484 1.3 14
164.0594 1.7 18
165.0685 1.3 14
174.0455 2.2 24
175.0407 5.3 58
176.0493 4.2 46
177.0583 7.2 79
178.0632 1 11
188.0481 2.5 27
189.0589 1.1 12
190.0659 1.2 13
204.0585 1.1 12
//