ACCESSION: MSBNK-MSSJ-MSJ01724
RECORD_TITLE: Mexazolam; LC-ESI-QQ; MS; ESI; NEGATIVE
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 20230328-1.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$NAME: Mexazolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₈H₁₆Cl₂N₂O₂
CH$EXACT_MASS: 362.058876
CH$SMILES: CC1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl
CH$IUPAC: InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)
CH$LINK: CAS 31868-18-5
CH$LINK: CHEMSPIDER 4033
CH$LINK: INCHIKEY ANUCDXCTICZJRH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4177

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 9.584 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

PK$SPLASH: splash10-03di-0009000000-0053799ecc9034ac7a74
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  331.1 101379 18
  333.0 61448 11
  361.1 5624017 999
  362.1 1173220 208
  363.1 3609606 641
  364.1 708294 126
  365.1 666202 118
  366.1 121868 22
  397.0 175961 31
  399.1 143917 26
  407.1 65798 12
  429.1 56406 10
  459.2 63246 11
//