ACCESSION: MSBNK-MSSJ-MSJ01578
RECORD_TITLE: Clotiazepam; LC-ESI-QQ; MS2; ESI; POSITIVE; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-014i-0039000000-33af2e6fb23b1260f8c5
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  74 6819 10
  154 54626 81
  177 7056 10
  218 43207 64
  250 16527 24
  260 8617 13
  291 221836 328
  319 674863 999
//