MassBank Record: MSBNK-BAFG-CSL23111018535
ACCESSION: MSBNK-BAFG-CSL23111018535
RECORD_TITLE: Temazepam; 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$NAME: Temazepam
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C16H13ClN2O2
CH$EXACT_MASS: 300.0666
CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
CH$LINK: CAS
846-50-4
CH$LINK: INCHIKEY
SEQDDYPDSLOBDC-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 10.497 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738
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: splash10-0570-1950000000-a8337a939c12a4ca84ad
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
51.0216 5.4 16
63.0212 5.6 16
75.0209 13.4 40
77.0368 85.2 254
89.0366 76.9 230
90.0442 33.6 100
91.0528 9.3 27
98.9977 32.1 96
100.016 32.2 96
104.0475 28.8 86
106.0639 4.3 12
110.9976 44.7 133
114.0322 9 26
115.0403 4.8 14
116.0471 10.1 30
117.0552 43.4 129
122.9978 21.7 64
123.9919 4.1 12
125.0131 76.2 228
127.0161 14.2 42
135.9924 43.5 130
138.0081 9.9 29
139.0031 11.4 34
141.0425 4.7 14
142.0509 30.9 92
150.0088 54.6 163
150.0448 4.2 12
151.0084 8.7 26
151.0521 50.9 152
152.0248 26.1 78
152.0593 22.8 68
153.066 3.4 10
163.9991 57.2 171
164.0601 5.8 17
165.0682 93.2 278
166.0748 12.1 36
167.0701 9.2 27
176.0467 10.6 31
177.0207 333.8 999
178.0632 40.9 122
178.9975 6 17
179.0702 24.7 73
180.0217 3.9 11
180.0793 42.7 127
190.0647 4.9 14
191.0711 13.2 39
192.0791 56.3 168
193.0872 164.6 492
194.0851 13 38
199.0331 5.2 15
202.0558 3.6 10
203.0595 13 38
204.0669 11.6 34
205.0749 149.4 447
206.059 5.7 17
213.0321 4.4 13
214.0396 24.6 73
218.0848 4.1 12
219.0915 39.5 118
227.0483 10.9 32
228.046 34.7 103
229.0511 13.2 39
239.0367 261.5 782
243.0654 15.5 46
253.0519 10.4 31
255.0679 237.7 711
257.0467 6.7 20
//