ACCESSION: MSBNK-MSSJ-MSJ01734
RECORD_TITLE: Medazepam; 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$NAME: Medazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₆H₁₅ClN₂
CH$EXACT_MASS: 270.092368
CH$SMILES: CN1CCN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3
CH$LINK: CAS 2898-12-6
CH$LINK: CHEMSPIDER 2901
CH$LINK: INCHIKEY YLCXGBZIZBEVPZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4041

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$CHROMATOGRAPHY: RETENTION_TIME 10.841 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 271.099645
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-8950000000-45488237eebaa8dd2da3
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  30.3 13776 42
  42.3 5218 16
  44.3 24433 75
  56.3 3748 11
  65.2 13230 41
  89.3 6843 21
  91.2 326144 999
  106.3 3651 11
  117.2 38729 119
  125.1 11894 36
  128.1 4420 14
  130.1 18273 56
  131.2 9566 29
  138.2 7629 23
  152.1 9545 29
  164.1 13208 40
  165.1 131263 402
  178.1 13168 40
  179.1 22220 68
  180.1 8561 26
  192.1 20261 62
  193.1 84995 260
  194.2 12416 38
  204.1 10057 31
  206.2 72166 221
  207.2 83485 256
  214.2 3838 12
  218.2 14220 44
  219.2 3488 11
  227.1 11784 36
  228.2 13468 41
  230.1 3771 12
  242.2 3498 11
  254.2 4526 14
  270.9 4934 15
//