MassBank Record: MSBNK-BAFG-CSL23111018547
ACCESSION: MSBNK-BAFG-CSL23111018547
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-0iki-9800000000-abe48ebcb0b08a1b63f9
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
35.9979 0.7 11
37.0061 5.3 84
38.0137 3.5 55
39.0213 13.3 210
46.9662 1.5 23
48.9826 3.5 55
49.0059 2.2 34
50.0134 19.7 312
51.0219 37.8 599
52.0167 0.7 11
59.9967 3.8 60
61.0054 12.7 201
62.0131 24.1 382
63.0212 41.1 651
64.0166 2.9 45
64.0287 2.4 38
65.0367 10 158
66.0449 1.5 23
71.9981 0.7 11
72.9822 18.6 294
73.005 7.2 114
74.0133 45.8 726
75.0082 1.5 23
75.0209 23.6 374
76.0157 2 31
76.0284 6.3 99
77.0374 24.4 386
78.0435 2 31
83.9724 0.7 11
83.9959 0.7 11
84.982 1.6 25
85.0053 3.2 50
86.0128 7 111
87.0208 9.9 156
88.017 2.7 42
88.0282 2.6 41
89.0367 39.9 632
90.0316 0.8 12
90.043 1.8 28
91.0508 1.3 20
96.9816 1.7 26
97.0055 1.7 26
97.9771 0.8 12
98.0131 20.3 321
99.0122 27.4 434
100.0158 8.7 137
100.0283 3.7 58
101.0361 2.4 38
102.0429 3.8 60
104.0477 2.2 34
109.005 1 15
110.0125 4.7 74
111.0204 3.3 52
112.0181 1 15
113.0356 13.5 214
114.0321 3.8 60
115.0525 17 269
116.0452 1.8 28
121.0063 0.7 11
122.0124 7.9 125
123.0078 2 31
123.0205 9.6 152
123.992 1.3 20
124.0286 5.4 85
125.036 8.2 130
126.0442 11.1 176
127.038 2.2 34
127.0497 1.8 28
128.0564 0.9 14
129.0472 0.9 14
136.0174 0.7 11
137.0359 5.9 93
138.0425 5.8 91
139.0526 25 396
140.0477 13.5 214
147.0069 0.7 11
148.0284 2.6 41
149.0366 15.5 245
150.0445 63 999
151.0496 16 253
152.0592 8.2 130
153.0566 1 15
161.0366 3.5 55
162.0449 9.9 156
163.0519 41.1 651
164.054 22 348
165.0673 9.3 147
166.0623 3.9 61
174.0365 2.1 33
175.0396 17.4 275
176.0481 8.1 128
177.0553 12.3 195
178.0629 2.2 34
188.0462 2.2 34
189.0563 1.6 25
190.0633 2.5 39
191.0601 2.3 36
192.0657 3.4 53
202.0504 1 15
203.0645 0.7 11
204.055 1.7 26
//