MassBank Record: MSBNK-MSSJ-MSJ01579
ACCESSION: MSBNK-MSSJ-MSJ01579
RECORD_TITLE: Clotiazepam; LC-ESI-QQ; MS2; ESI; POSITIVE; CE 30 V; [M+H]+
DATE: 2023.03.24
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 20230324-3.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$NAME: Clotiazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C16H15ClN2OS
CH$EXACT_MASS: 318.05935
CH$SMILES: CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C
CH$IUPAC: InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3
CH$LINK: CAS
33671-46-4
CH$LINK: CHEMSPIDER
2709
CH$LINK: INCHIKEY
CHBRHODLKOZEPZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:2811
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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 9.928 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 319.06663
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0udi-1970000000-af18ce1c05f90e31ba65
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
74 54660 302
79 2823 16
80 2675 15
106 2414 13
108 2721 15
111 1879 10
113 23862 132
119 2089 12
120 2978 16
121 9203 51
125 16949 94
126 2147 12
138 11157 62
139 4579 25
152 5090 28
154 180845 999
155 10129 56
156 3405 19
165 8532 47
166 6248 35
167 12089 67
168 16918 93
177 17994 99
181 4071 22
182 10812 60
183 24571 136
186 2210 12
190 12502 69
191 3080 17
203 12086 67
206 2396 13
210 3519 19
212 2079 11
213 3087 17
216 2407 13
218 54689 302
224 9408 52
225 10723 59
227 11477 63
228 3217 18
229 4367 24
233 10348 57
235 2394 13
240 2512 14
241 4396 24
243 4481 25
249 4805 27
250 30743 170
255 4217 23
257 7895 44
258 6370 35
260 7571 42
262 11185 62
264 3366 19
275 20202 112
276 3888 21
291 102572 567
319 37950 210
//