MassBank Record: MSBNK-BAFG-CSL23111018537
ACCESSION: MSBNK-BAFG-CSL23111018537
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0fvr-3920000000-2d28bca0cb9e2c54b133
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
39.0221 5.7 40
50.0139 3.2 22
51.0214 19 136
61.0059 3.7 26
61.9778 1.4 10
62.0135 6.3 45
63.0212 26.1 187
64.0287 1.9 13
65.0367 8.8 63
66.0455 3.1 22
72.9821 16.9 121
73.0057 2 14
74.0133 9.7 69
74.9996 1.9 13
75.0213 28.5 204
77.037 78.5 563
84.9822 3.2 22
88.0279 3.1 22
89.0366 126 904
90.0445 44.4 318
91.0519 8.4 60
92.0484 1.7 12
96.9826 2.9 20
98.9989 46.5 333
100.0162 72.9 523
101.0366 1.6 11
102.0327 4.2 30
104.047 17.2 123
105.0429 1.5 10
106.0624 7.7 55
108.9808 3.1 22
110.997 24.1 173
114.0316 11.3 81
115.0466 17.5 125
116.0346 1.4 10
116.0473 6 43
117.0554 15.9 114
122.9979 28.5 204
123.9931 15.5 111
125.0125 19.9 142
125.0348 4.6 33
126.0441 4.2 30
127.0172 10.5 75
127.0515 5 35
128.0592 4.4 31
132.0683 2.1 15
135.9933 24.4 175
138.0083 2.3 16
139.0036 3.8 27
139.0523 13 93
140.0495 4.9 35
142.0515 9.9 71
149.0362 10.8 77
150.0099 13.3 95
150.044 37.9 272
151.0037 6 43
151.0525 115.1 826
152.019 3 21
152.0594 45.6 327
153.0609 9.2 66
163.0525 14.2 101
164.0003 20.8 149
164.0599 25 179
165.0687 139.1 999
166.0639 25.6 183
167.0715 9.6 68
168.0689 3.4 24
175.0406 6 43
176.0481 58.3 418
177.0222 12.3 88
177.0559 126.4 907
178.0634 44.3 318
179.0687 21.2 152
180.0794 29.9 214
185.0138 3.5 25
186.0214 1.5 10
190.064 14.5 104
191.0719 20.6 147
192.0784 27.2 195
193.0796 36.6 262
194.0832 21.6 155
199.0304 2 14
201.0285 3.8 27
202.051 14 100
203.0598 24.7 177
204.0649 32.8 235
205.0746 57.1 410
206.0613 2.6 18
211.0193 2.5 17
212.0279 3.6 25
213.0301 1.9 13
214.0391 5.9 42
218.0843 5.4 38
219.0925 9.2 66
227.0397 3.6 25
228.0441 27.4 196
229.0515 3.6 25
239.0371 120 861
243.0676 1.5 10
253.0533 2.9 20
255.0688 3.4 24
//