MassBank Record: MSBNK-BAFG-CSL23111018543
ACCESSION: MSBNK-BAFG-CSL23111018543
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-002r-2930000000-35a3acf2dc65f25cf75a
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
50.0135 2.2 11
51.0216 11.4 58
61.005 2.8 14
62.0129 2.8 14
63.0209 13.9 70
65.0365 5.3 27
72.9823 9.6 49
74.013 7.1 36
75.021 22.2 113
77.037 77.5 395
88.0289 2.1 10
89.0368 103.4 528
90.0446 47.6 243
91.0517 7.3 37
98.9981 43.9 224
100.0163 57.7 294
102.0324 2.9 14
104.0471 21.7 110
106.0627 5.8 29
108.9828 2.5 12
110.9977 34.9 178
114.0313 11.3 57
115.0411 10.1 51
116.0475 7.6 38
117.0558 31.3 159
122.9972 29.2 149
123.9925 11.6 59
125.0136 48.2 246
127.016 13.9 70
127.0526 4.2 21
128.0582 3.5 17
132.0661 3.4 17
135.9933 42.7 218
138.0074 4.6 23
139.0053 8.1 41
139.0519 5.3 27
140.0452 2.5 12
141.0433 2.6 13
142.05 18.3 93
149.0396 4.2 21
150.0078 26.4 134
150.0438 17.4 88
151.0048 9 45
151.0525 85.7 437
152.0235 8.7 44
152.06 38.6 197
153.0545 3 15
153.0695 3.9 19
163.0518 6.6 33
163.9988 43.5 222
164.06 12.7 64
165.0682 121.1 618
166.0648 16 81
167.0712 9.7 49
175.0411 2.3 11
176.0479 30.6 156
177.0212 89.8 458
177.054 60 306
178.0631 52.2 266
179.0008 2.3 11
179.0673 18.9 96
180.0788 38.9 198
185.0172 2.5 12
190.0648 7.9 40
191.0702 18.6 94
192.0786 43.4 221
193.0869 64.6 329
194.0823 21.5 109
199.0304 3.3 16
201.0324 2.3 11
202.0545 7.6 38
203.0586 21 107
204.0659 23.7 121
205.0751 106.5 543
206.0605 6.4 32
212.0267 4.5 22
213.0339 4.9 25
214.0412 14 71
218.0809 4.9 25
219.092 23.8 121
227.0418 5.1 26
228.0443 36.2 184
229.0502 8.4 42
239.0368 195.6 999
243.0678 5.3 27
253.0522 4.6 23
255.0663 27.3 139
//