MassBank Record: MSBNK-BAFG-CSL23111018605
ACCESSION: MSBNK-BAFG-CSL23111018605
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-0006-2930000000-b1eb8cff73d2b0d0ef3d
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
51.0233 4.1 11
58.0286 9.2 25
63.022 12.7 35
65.0379 28.1 78
72.983 5.6 15
75.0218 9.3 25
77.038 60.5 168
78.0452 4.4 12
79.053 4.5 12
89.0379 148.9 414
90.0453 72.9 202
91.0535 180.8 502
98.9986 36.5 101
100.0169 12.8 35
102.0337 7.9 21
104.0484 39.8 110
110.9988 27 75
112.006 7.3 20
113.0149 7.4 20
114.0094 5.5 15
114.0325 7.6 21
115.0409 5.3 14
116.0487 60.5 168
117.0566 102 283
118.0643 103.5 287
119.0717 46.2 128
122.999 27.3 75
124.0066 8.6 23
125.0147 117.1 325
126.0218 11.2 31
127.041 4.2 11
128.0509 4.3 11
129.0437 6.6 18
130.0397 4.3 11
131.0585 4.9 13
135.9946 16.1 44
137.0016 11.5 31
138.0096 48.6 135
139.0175 21.9 60
139.0532 3.8 10
140.0258 18.8 52
141.0337 3.9 10
142.0514 8.2 22
143.0594 106.3 295
144.0671 15.1 41
145.0746 4.5 12
147.0685 5.9 16
150.0099 26.6 73
151.017 11 30
151.0536 19.5 54
152.027 8.7 24
152.0603 31.8 88
153.0337 11.6 32
153.0693 13.9 38
154.0407 82.8 230
162.0096 6.1 16
163.005 88.6 246
163.052 8.1 22
164.0002 21.5 59
164.0608 23.2 64
165.0216 9.7 26
165.0691 226.2 629
166.0761 23 63
167.0119 5 13
167.0747 17.8 49
172.0633 5.5 15
176.0614 12.7 35
177.0216 18.3 50
177.0631 23.8 66
178.0663 32.7 90
179.0377 13.3 36
179.0715 73.9 205
180.0794 96.4 268
181.0862 5.6 15
190.0635 31.3 87
191.0724 42 116
192.0802 133.6 371
193.0884 359.2 999
194.0964 53.6 149
199.0303 15 41
201.0341 4.5 12
203.0705 10.1 28
204.0799 85.7 238
205.0755 70.7 196
206.0838 237 659
207.0919 55.5 154
213.0328 17.4 48
214.0413 17.1 47
216.0593 4.4 12
219.0931 12.8 35
220.0981 14.2 39
221.1081 42.9 119
222.1157 26.1 72
226.0417 7.4 20
227.0486 21.2 58
228.056 11 30
239.0363 28.4 78
240.0452 48.9 135
241.0526 158 439
255.0704 7.8 21
269.046 4.4 12
//