MassBank Record: MSBNK-BAFG-CSL23111018538
ACCESSION: MSBNK-BAFG-CSL23111018538
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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: splash10-0ir1-9500000000-c6b877795a6495a2d6a1
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
35.997 1.1 22
37.0057 6.4 130
38.0138 4.5 91
39.0213 12.7 259
46.9663 1.8 36
48.9821 2.8 57
49.0056 2.3 46
50.0137 21.8 445
51.0212 31.5 643
52.0297 0.6 12
59.9983 4.4 89
61.0053 15.2 310
61.976 0.6 12
62.0134 25.3 516
63.0213 38.5 786
64.016 2.3 46
64.0279 1 20
65.0363 7.9 161
66.0455 1.1 22
71.998 0.9 18
72.9819 11.9 243
73.0052 8.7 177
74.0134 48.9 999
75.0078 2 40
75.0208 27.8 567
76.0159 1.4 28
76.0283 6 122
77.0369 20.6 420
78.0446 1.6 32
83.9751 1.2 24
83.9974 0.9 18
84.9823 1.5 30
85.0056 4.4 89
86.0129 9.2 187
87.0209 12.2 249
88.0168 1.8 36
88.0273 3.5 71
89.0364 31.5 643
90.0316 1 20
90.0467 0.6 12
96.9822 1.3 26
97.0052 1.9 38
97.9771 0.7 14
98.0131 24.5 500
99.011 24 490
100.0152 8.9 181
101.026 0.9 18
101.0371 1.3 26
102.0308 0.8 16
102.0441 2.9 59
104.048 1.5 30
109.0035 2.2 44
110.0124 5.8 118
111.0047 0.7 14
111.0202 3.7 75
112.0165 0.7 14
113.0367 10 204
114.0313 4 81
115.0526 12 245
116.0468 0.7 14
121.0056 1 20
122.0122 9.5 194
123.02 8.2 167
123.9927 0.7 14
124.0156 1.4 28
124.0281 3.7 75
125.0368 3.9 79
126.0447 6.4 130
127.0387 1.1 22
127.0511 1.6 32
135.0159 1.5 30
137.0366 5.3 108
138.0442 3.6 73
139.0519 16.3 333
140.0467 8.4 171
146.0109 1.1 22
147.0066 0.7 14
148.0281 2 40
149.0368 9.7 198
150.0446 36.2 739
151.051 11.5 234
152.0589 3.8 77
161.0371 3.4 69
162.0438 8.2 167
163.0528 32.8 670
164.0476 11.6 236
165.043 0.8 16
165.0632 3.4 69
166.0632 1.8 36
174.0363 1.1 22
175.0397 12.9 263
176.0464 4.7 96
177.0575 4.2 85
178.0641 1 20
188.0491 1.6 32
189.0548 1.4 28
190.0663 1.7 34
191.0578 0.9 18
192.0671 1 20
204.0534 0.9 18
//