MassBank Record: MSBNK-BAFG-CSL23111018545
ACCESSION: MSBNK-BAFG-CSL23111018545
RECORD_TITLE: Temazepam; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-0w4r-5900000000-e93c799bdb58f5a7b193
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
37.0059 2.2 18
38.0138 2.4 19
39.0212 10.5 86
46.9659 1.2 9
48.9819 3.6 29
50.0138 10.7 88
51.0214 35.4 292
59.9972 2.3 18
61.0052 8.4 69
62.0133 16.8 138
63.0213 43.3 357
64.0164 1.3 10
64.0284 3 24
65.0369 12.9 106
66.0445 4.1 33
72.982 24.8 204
73.0056 4.6 37
74.0135 30.8 254
75.0082 1.4 11
75.0208 31.7 261
76.0173 2.1 17
76.0286 4.8 39
77.0369 48.8 402
78.0437 2 16
84.9822 3.7 30
85.006 1.7 14
86.0128 2.8 23
87.0212 5.9 48
88.0156 3.2 26
88.0284 5.1 42
89.0368 69.5 573
90.0326 2.1 17
90.0441 8.9 73
91.0518 3.5 28
92.0478 1.7 14
96.9821 3.8 31
98.013 9 74
99.0074 29.8 245
100.0163 28.8 237
101.0366 2.7 22
102.0321 2 16
102.0442 4.2 34
104.0473 6 49
106.063 2.6 21
108.9821 1.5 12
110.0128 1.4 11
110.9972 2.6 21
111.0218 1.6 13
113.0365 8 65
114.0338 5.6 46
115.0516 22.9 188
116.0471 4.1 33
117.0549 1.5 12
122.013 3.6 29
122.9974 4.1 33
123.0201 8.5 70
123.9922 5.7 47
124.0279 4.4 36
125.0081 1.7 14
125.0364 12.6 103
126.0452 12.5 103
127.0176 2.4 19
127.0495 7.5 61
128.0515 3.4 28
129.0433 1.4 11
137.0375 3.8 31
138.0446 4 32
139.0524 38.3 315
140.0474 18.5 152
148.0285 2.1 17
149.0367 30 247
150.0445 121.1 999
151.0519 58.9 485
152.0592 22.4 184
153.0544 4.1 33
161.0333 1.5 12
162.0452 5.4 44
163.0525 49.9 411
164.0595 37.9 312
165.0675 41.9 345
166.0634 18.2 150
167.0706 4 32
168.0712 1.4 11
174.0356 2.5 20
175.04 25.9 213
176.0475 32.8 270
177.0558 64.8 534
178.0641 9.6 79
179.0653 4.8 39
180.0805 2.1 17
188.0475 2 16
189.0553 2.2 18
190.0654 10.4 85
191.0654 7.6 62
192.0681 13.2 108
193.0741 3.7 30
200.0319 1.3 10
202.0508 8.3 68
203.0584 4.5 37
204.0547 5.6 46
211.0164 2.7 22
//