ACCESSION: MSBNK-MSSJ-MSJ01666
RECORD_TITLE: Brotizolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 20 V; [M+H]+ Isotopolog ion
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 20230327-2_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$NAME: Brotizolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₅H₁₀BrClN₄S
CH$EXACT_MASS: 391.949792
CH$SMILES: CC1=NN=C2N1C3=C(C=C(S3)Br)C(=NC2)C4=CC=CC=C4Cl
CH$IUPAC: InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3
CH$LINK: CAS 57801-81-7
CH$LINK: CHEMSPIDER 2357
CH$LINK: INCHIKEY UMSGKTJDUHERQW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2451

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: 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$CHROMATOGRAPHY: RETENTION_TIME 8.988 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 394.955022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0009000000-fbb3bd0e4988a03ee3cc
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  190.2 7694 12
  244.3 9490 14
  246.2 6973 11
  259.2 6966 11
  273.2 9104 14
  278.0 10149 15
  279.2 37678 57
  282.2 9480 14
  314.2 251374 383
  316.2 97853 149
  359.1 7694 12
  367.1 7296 11
  395.1 655721 999
//