MassBank Record: MSBNK-BAFG-CSL23111018541
ACCESSION: MSBNK-BAFG-CSL23111018541
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-0w2i-6900000000-d651c716699b6770ba30
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
37.0058 4.3 45
38.0143 4.3 45
39.0217 11.8 124
46.9661 1.5 15
48.9821 2.9 30
49.0058 1.7 17
50.0135 14.9 157
51.0216 33.4 353
59.9975 2.5 26
61.0055 11.9 125
61.9771 1 10
62.0134 19.1 202
63.0211 39.5 418
64.0172 1.6 16
64.0299 3 31
65.0369 11.3 119
66.0446 2.4 25
72.9821 21 222
73.0047 6.9 73
74.0132 34.8 368
75.0071 1.5 15
75.021 27.2 287
76.0284 7.7 81
77.0372 33.5 354
78.0448 2.3 24
84.9814 2.1 22
85.0051 2.4 25
86.0137 5.1 53
87.0214 8.4 88
88.0161 3 31
88.0279 5 52
89.0367 50.2 531
90.0323 1.6 16
90.0449 2.9 30
91.0396 1 10
91.0522 1.3 13
96.9827 3 31
97.9779 1.1 11
98.0134 14.5 153
99.0081 21 222
99.0194 11.2 118
100.0162 18.6 196
101.037 3.3 34
102.0451 5.5 58
104.0482 3.5 37
108.9824 1 10
110.0133 2.7 28
110.9999 1.6 16
111.0209 2.7 28
113.0374 11.4 120
114.0333 3.8 40
114.0449 1.1 11
115.052 23.2 245
116.0425 2.4 25
122.0135 6.4 67
123.0207 9.6 101
123.9915 3.6 38
124.0266 4.7 49
125.0369 9.6 101
126.0442 13.9 147
127.0403 5.3 56
128.0531 1.8 19
137.0367 5.9 62
138.0434 5.9 62
139.0528 31.6 334
140.0474 16.2 171
141.0573 1.2 12
148.0287 2 21
149.0363 21.5 227
150.0447 94.4 999
151.0518 32.5 343
152.0602 12.2 129
153.0563 1.7 17
161.0376 1.9 20
162.0446 5.3 56
163.0522 50.2 531
164.0582 27.1 286
165.0674 21.1 223
166.0622 7.3 77
167.0673 2.6 27
174.0365 2.3 24
175.0393 19.6 207
176.0479 16.1 170
177.0555 29.5 312
178.0618 3.5 37
179.0707 1.1 11
188.0492 1.7 17
189.0559 2 21
190.0654 5.4 57
191.0624 4.4 46
192.0667 6.5 68
193.0751 1.3 13
202.0556 3.7 39
203.0602 2.2 23
204.0558 2.8 29
211.0159 1.3 13
//