MassBank Record: MSBNK-BAFG-CSL23111018548
ACCESSION: MSBNK-BAFG-CSL23111018548
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-0ir0-9400000000-2364c336e6b665965599
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
35.9979 1.3 25
37.0061 6.4 123
38.0136 4.9 94
39.0215 13.4 258
46.9668 2.3 44
48.9824 1.9 36
49.0052 4.5 86
50.0138 25 482
51.0215 35.5 684
52.0162 1 19
52.0307 0.6 11
59.9969 3.6 69
61.0054 18.3 352
61.9761 0.6 11
62.0134 27.6 532
63.0212 37.7 727
64.0152 2.6 50
64.0282 1.3 25
65.0365 6.2 119
66.0439 0.8 15
72.982 10.8 208
73.0051 10.2 196
74.013 51.8 999
75.0077 2.2 42
75.0208 18.6 358
76.0153 2 38
76.0281 5.9 113
77.0364 13.1 252
78.0438 1.1 21
83.9733 0.8 15
83.9974 1.2 23
84.9809 1.1 21
85.005 7.2 138
86.0128 12.7 244
87.0086 0.8 15
87.0208 11.3 217
88.0147 3.2 61
88.0282 2.4 46
89.0367 22.3 430
90.0443 0.7 13
91.052 0.6 11
96.9814 0.7 13
97.0032 3.4 65
98.0128 28.3 545
99.0085 13.3 256
99.0195 8.7 167
100.0161 3.8 73
100.0264 3.7 71
101.0342 0.9 17
102.0321 0.6 11
102.043 1.8 34
104.0464 0.9 17
109.0039 2.3 44
110.0139 8 154
111.006 0.7 13
111.0202 4.3 82
112.0148 0.8 15
113.0359 9.2 177
114.0344 2.8 54
115.0525 7.7 148
121.0036 1.2 23
122.013 10.1 194
123.0097 5.6 108
123.0211 4.4 84
124.017 1.4 27
124.0279 2.1 40
125.0374 2.3 44
126.0439 4.9 94
127.0384 0.9 17
135.0186 0.8 15
137.0362 5.3 102
138.0447 2.9 55
139.0527 9.7 187
140.046 5.3 102
146.0158 0.6 11
147.0076 1.3 25
148.0294 0.8 15
149.0369 6.7 129
150.0437 18.7 360
151.05 5.2 100
152.0588 2.2 42
161.0361 4 77
162.0424 8 154
163.0522 20.4 393
164.0498 7 135
165.0525 0.9 17
166.0638 0.7 13
175.0407 5.3 102
176.048 1.5 28
177.0583 2.1 40
178.0599 1 19
188.0481 1.8 34
189.0515 0.7 13
191.0622 1.2 23
//