ACCESSION: MSBNK-MSSJ-MSJ01661
RECORD_TITLE: Brotizolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 20 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 20230327-2_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$FOCUSED_ION: PRECURSOR_M/Z 392.957069
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0009000000-3dfa277099c5bb8160f0
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  188.1 3223 17
  256.1 2387 12
  278.2 2674 14
  279.2 12393 64
  282.2 2793 14
  313.0 3484 18
  314.2 63682 327
  358.0 3599 18
  393.1 194371 999
//