MassBank Record: MSBNK-BAFG-CSL23111018534
ACCESSION: MSBNK-BAFG-CSL23111018534
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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-3910000000-1f993fdd059daea18eaf
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
39.0215 7.1 46
48.9829 1.8 11
50.0132 5 32
51.0216 28.5 186
61.0051 4.3 28
61.9774 1.8 11
62.0138 9.6 62
63.0215 33.7 220
64.0289 3.2 20
65.0371 11.4 74
66.0445 6.2 40
72.982 26.1 170
73.0049 2.9 18
74.0132 18.6 121
75.0211 35.9 235
77.0369 73.4 480
78.0457 1.9 12
84.9832 2.6 17
87.0206 3 19
88.0163 3.2 20
88.0284 5.5 36
89.0369 124.2 813
90.0444 32.9 215
91.0523 6.5 42
92.0474 4.1 26
96.9828 3.9 25
98.0118 1.6 10
98.9996 47.5 310
100.0162 69.8 456
101.037 1.9 12
102.0329 2.3 15
102.0449 1.9 12
104.0475 12.8 83
105.0482 2.1 13
106.0628 6.7 43
108.982 3.6 23
109.9922 2.2 14
110.9972 15.3 100
113.0364 2.3 15
114.0319 12 78
115.0513 21.1 138
116.0351 2.3 15
116.0466 5.1 33
117.055 11.3 73
122.9975 24 157
123.9937 16.5 108
125.0132 8.7 56
125.0365 6.8 44
126.0438 6.8 44
127.0164 7.5 49
127.0394 1.8 11
127.052 6.2 40
128.0592 5.4 35
131.0597 1.7 11
132.0667 2.2 14
135.9919 12.3 80
138.0096 1.7 11
139.0043 2.9 18
139.0532 21.3 139
140.0485 10.4 68
142.051 3.3 21
149.037 20.5 134
150.0108 5.2 34
150.0443 80.1 524
151.0027 2.5 16
151.0532 119.5 782
152.0596 48.2 315
153.063 9 58
154.0619 1.7 11
163.0543 27.2 178
163.9991 9 58
164.0605 35.6 233
165.0689 135.9 889
166.0635 32.9 215
167.0708 7.9 51
168.0681 3.5 22
175.0403 13.2 86
176.048 60.4 395
177.0219 2.1 13
177.0562 152.6 999
178.0643 32.3 211
179.0671 14.7 96
180.0786 17.1 111
185.0136 3.9 25
186.0198 1.8 11
190.0642 17.2 112
191.0729 21.1 138
192.0711 21.8 142
193.0759 29.1 190
194.0822 13.2 86
199.0292 1.9 12
200.0286 1.7 11
201.0515 2 13
202.0503 17.1 111
203.0593 21.2 138
204.0634 28.2 184
205.0742 22.4 146
211.0182 4.7 30
213.032 1.9 12
214.0411 3 19
217.074 1.6 10
218.0835 2.6 17
219.093 2.4 15
227.0343 3.6 23
228.0431 11.3 73
229.0518 1.8 11
239.0368 42.4 277
//