ACCESSION: MSBNK-MSSJ-MSJ01727
RECORD_TITLE: Mexazolam; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 30 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 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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.227 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 361.051599
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0f79-3490000000-4f0bd9ad98cbb5a2a3df
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  35.2 28571 999
  42.1 1034 36
  75.1 437 15
  83.9 874 31
  110.9 3862 135
  116.0 1529 53
  121.0 874 31
  126.2 1025 36
  136.0 2969 104
  140.5 437 15
  141.2 874 31
  142.2 835 29
  145.0 437 15
  149.9 871 30
  152.0 12104 423
  154.0 874 31
  163.9 349 12
  165.0 1856 65
  166.1 668 23
  177.0 6943 243
  178.2 654 23
  180.6 848 30
  191.0 1428 50
  192.0 2194 77
  193.0 3011 105
  194.1 437 15
  209.1 2624 92
  219.2 874 31
  224.9 874 31
  226.1 4864 170
  231.1 1389 49
  238.2 4967 174
  239.0 874 31
  241.6 874 31
  244.1 1428 50
  249.1 1671 58
  252.1 15990 559
  253.0 7032 246
  259.8 2509 88
  265.0 3727 130
  266.9 1750 61
  273.9 4947 173
  275.1 1174 41
  277.0 437 15
  277.8 437 15
  289.0 16999 594
  292.9 868 30
  294.9 6155 215
  313.3 874 31
  329.2 1767 62
  330.6 3430 120
  360.4 874 31
//