MassBank Record: MSBNK-BAFG-CSL23111018610
ACCESSION: MSBNK-BAFG-CSL23111018610
RECORD_TITLE: Diazepam; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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: splash10-0006-1940000000-c05f6f0f18a03e8b443c
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
58.0278 12.8 12
65.0379 12.6 12
77.0377 37.7 37
89.0376 56.3 56
90.0454 32.1 32
91.0534 198.8 198
98.9986 15.2 15
104.0485 33.6 33
105.0324 12.4 12
110.9984 15.9 15
113.0143 11.5 11
116.0482 62.4 62
117.0564 114.1 114
118.0641 104 104
119.0717 68.8 68
122.9981 10.5 10
125.0143 138.1 138
126.0217 19.8 19
131.059 15.5 15
138.0091 33.3 33
139.0168 35.8 35
140.0243 28.5 28
141.0331 15.8 15
143.0594 94.3 94
144.0663 36.5 36
145.0756 10.9 10
147.0665 18.6 18
150.0088 43.5 43
151.017 13.8 13
152.0255 23.2 23
153.0334 11.3 11
154.0409 379.5 379
163.0045 40.9 40
164.0094 12.8 12
164.0603 10.4 10
165.0202 13.8 13
165.069 103.6 103
166.0761 24.8 24
167.0119 27.9 27
172.0619 42.3 42
177.0208 45.6 45
178.0675 14.9 14
179.0363 66 66
179.0705 16.1 16
180.0205 22.4 22
180.08 67.7 67
181.0881 12.6 12
190.0637 22.5 22
191.0721 37.7 37
192.0801 115.3 115
193.088 998.7 999
194.0956 69.5 69
199.0291 12.3 12
204.0799 101.5 101
205.0795 46.9 46
206.0834 204.5 204
207.0909 130.3 130
214.041 16.9 16
216.056 35.1 35
220.0971 15.2 15
221.1057 133.4 133
222.1147 238.3 238
226.0412 18.4 18
227.0487 81.2 81
228.0569 73.5 73
239.0354 21.9 21
240.049 31.6 31
241.0525 346.9 347
242.0592 24.1 24
255.068 59.8 59
257.0835 18.8 18
269.0484 15.4 15
285.0777 14.8 14
//