MassBank Record: MSBNK-BAFG-CSL23111018533
ACCESSION: MSBNK-BAFG-CSL23111018533
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-0ufr-4900000000-0bdec40bc783e065f0ba
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
37.0058 2 17
38.0134 2.1 17
39.0219 9.7 82
48.9823 2.5 21
50.0141 8.1 68
51.0217 31.2 265
61.0052 7.9 67
61.9778 1.3 11
62.0133 13.5 114
63.0214 40.6 345
64.0161 1.4 11
64.0285 4 34
65.0363 15.5 131
66.0452 6.1 51
72.9817 27.2 231
73.005 3.5 29
74.0129 25.4 215
74.9996 1.2 10
75.0212 34.4 292
76.0161 1.9 16
76.0288 3.8 32
77.0369 57.6 489
78.0441 2.8 23
84.9815 3.1 26
86.0151 1.4 11
87.0216 3.6 30
88.0162 3.8 32
88.0292 5.2 44
89.0365 96.4 819
90.0445 20 170
91.0518 4.3 36
92.0467 2.4 20
96.9815 4.5 38
97.9816 1.2 10
98.0123 3.2 27
99.0028 39.6 336
100.016 46.1 391
101.037 2.7 22
102.0322 2.5 21
102.0445 3.8 32
104.0475 8.6 73
105.0437 1.2 10
106.0624 3.5 29
108.9828 2.9 24
109.9882 2.5 21
110.9979 6.9 58
113.0364 5.7 48
114.0313 9 76
115.0523 27.6 234
116.0373 4.9 41
117.0558 5.4 45
122.0129 1.7 14
122.9968 10.6 90
123.0197 5 42
123.9919 11.4 96
124.0276 1.9 16
125.0132 3.3 28
125.0365 13.7 116
126.0441 10.7 90
127.0174 3.4 28
127.0518 9.5 80
128.0559 4.4 37
131.0584 2.2 18
135.9935 3.1 26
137.0359 1.8 15
138.0438 3.7 31
139.0033 1.7 14
139.0525 33.7 286
140.0482 16.8 142
141.0541 1.3 11
148.0263 1.2 10
149.0362 25.3 215
150.0448 115.2 979
151.052 92 782
152.06 37.3 317
153.0571 5.2 44
154.0623 1.3 11
162.0463 2.7 22
163.0521 43.4 368
163.9998 2.2 18
164.0594 47.5 403
165.0683 82.4 700
166.0635 28.6 243
167.0723 6.5 55
168.0662 2.1 17
174.0398 1.4 11
175.0402 22.6 192
176.047 54.4 462
177.0559 117.5 999
178.0646 20.1 170
179.0686 7.5 63
180.0797 5.5 46
185.013 1.8 15
189.0546 1.8 15
190.0639 14.8 125
191.0705 12.9 109
192.068 18.2 154
193.0751 12.7 107
194.0818 3.9 33
200.0283 2 17
202.0519 13.3 113
203.056 12.7 107
204.0591 15.3 130
205.0771 4.8 40
211.0171 4.3 36
217.0759 1.2 10
227.0361 1.7 14
228.0433 2.3 19
239.0347 7.8 66
//