MassBank Record: MSBNK-MSSJ-MSJ01634
ACCESSION: MSBNK-MSSJ-MSJ01634
RECORD_TITLE: Temazepam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 V; [M+H]+
DATE: 2023.03.27
AUTHORS: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
LICENSE: CC BY
COPYRIGHT: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
COMMENT: Original data are in the 20230327-1-1_Revised.xlsx file.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
CH$NAME: Temazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C16H13ClN2O2
CH$EXACT_MASS: 300.06655
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: CHEMSPIDER
5198
CH$LINK: INCHIKEY
SEQDDYPDSLOBDC-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:5391
AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME InertSustain C18 ID 2.1 microm, 2.1 x 100 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, linear gradient from 90/10 to 2/98 at 0-9 min, 2/98 at 9-12 min, linear gradient from 2/98 to 90/10 at 12-12.1 min, 90/10 at 12.1-15 min.
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.147 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 301.07383
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004r-3920000000-4edda91693e96a68dcbd
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
42.3 652 12
51.1 921 17
58.2 1306 24
63.3 2837 52
65.3 3697 68
74.0 652 12
75.3 1301 24
77.3 39523 730
79.4 1306 24
85.0 878 16
89.2 26802 495
90.3 18694 345
91.2 4065 75
99.2 7865 145
100.1 4914 91
102.2 1598 30
103.0 3638 67
104.2 6200 115
105.0 1624 30
106.2 2321 43
106.9 1302 24
109.2 2259 42
111.1 17364 321
114.0 1698 31
116.2 1509 28
117.1 8904 164
123.1 9140 169
125.1 29526 545
127.1 5050 93
128.2 936 17
132.2 1306 24
136.1 24003 443
137.2 1016 19
138.2 2885 53
139.1 1961 36
140.1 652 12
141.2 1161 21
142.2 5859 108
150.1 14710 272
151.1 20906 386
152.2 10327 191
163.1 652 12
164.0 652 12
165.2 22973 424
166.2 5454 101
167.1 1575 29
177.0 54089 999
178.2 9082 168
179.3 7261 134
180.1 6884 127
181.2 1306 24
187.1 1545 29
190.1 1189 22
191.0 1305 24
192.2 13136 243
193.1 19471 360
194.4 1245 23
202.9 1036 19
205.1 21230 392
206.2 2168 40
208.1 652 12
212.8 652 12
214.2 2579 48
216.1 652 12
217.7 1484 27
219.1 4356 80
220.0 652 12
221.3 936 17
226.9 1590 29
228.1 7053 130
228.9 3508 65
239.1 20728 383
241.4 652 12
243.2 1218 22
253.2 2902 54
255.0 28740 531
//