ACCESSION: MSBNK-MSSJ-MSJ01524
RECORD_TITLE: Etizolam; 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_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$NAME: Etizolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₁₅ClN₄S
CH$EXACT_MASS: 342.07058
CH$SMILES: CCC1=CC2=C(S1)N3C(=NN=C3CN=C2C4=CC=CC=C4Cl)C
CH$IUPAC: InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3
CH$LINK: CAS 40054-69-1
CH$LINK: CHEMSPIDER 3191
CH$LINK: INCHIKEY VMZUTJCNQWMAGF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3307

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoro, Japan).
AC$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 9.049 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 343.07786
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0019000000-e60347a79e2f0bdaa45d
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  138 6922 21
  171 7158 22
  206 11413 35
  259 3903 12
  264 4177 13
  274 6619 20
  275 4077 13
  279 6228 19
  280 3617 11
  293 6342 20
  295 6925 21
  307 14670 45
  308 6428 20
  310 18914 59
  314 68768 213
  315 10889 34
  326 5462 17
  343 322870 999
//