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
//