ACCESSION: MSBNK-MSSJ-MSJ01722
RECORD_TITLE: Mexazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 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$FOCUSED_ION: PRECURSOR_M/Z 363.066153
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-2962000000-02fe5978d1db44940759
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  30.3 1567 17
  31.3 1538 16
  41.4 1560 17
  42.3 6304 67
  56.2 1313 14
  59.1 1195 13
  70.3 33101 351
  88.2 1494 16
  105.3 3448 37
  113.2 3118 33
  117.0 1832 19
  125.2 9729 103
  126.1 2420 26
  133.2 9079 96
  136.3 983 10
  138.2 8059 85
  140.1 94166 999
  150.0 15524 165
  158.2 4608 49
  165.1 31623 335
  166.1 16527 175
  168.1 1907 20
  178.0 5967 63
  179.1 1552 16
  193.0 2625 28
  205.2 2957 31
  206.2 15797 168
  207.0 6795 72
  214.2 10895 116
  227.1 13216 140
  228.1 15479 164
  235.0 2274 24
  238.1 1313 14
  241.2 26440 280
  242.2 30757 326
  248.1 1881 20
  252.1 5273 56
  261.1 1450 15
  270.4 1652 18
  275.1 2407 26
  276.2 7504 80
  277.2 2270 24
  305.1 47944 509
//