ACCESSION: MSBNK-MSSJ-MSJ01733
RECORD_TITLE: Medazepam; LC-ESI-QQ; MS2; ESI; POSITIVE; 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$NAME: Medazepam
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 10.841 min
AC$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$SPLASH: splash10-0006-8590000000-00ad7bd574732642f1e4
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  30.3 26977 73
  42.3 9431 26
  44.3 44230 120
  79.2 5730 16
  91.2 368429 999
  105.2 4955 13
  106.2 6940 19
  117.2 26552 72
  125.0 6348 17
  130.2 4018 11
  131.2 18838 51
  152.1 13706 37
  154.2 4222 11
  164.2 11106 30
  165.1 83010 225
  166.1 9478 26
  178.1 4671 13
  179.1 11781 32
  180.1 64680 175
  193.2 36210 98
  194.1 8602 23
  195.2 4646 13
  204.1 4101 11
  206.2 33421 91
  207.2 186845 507
  214.0 5878 16
  218.1 16774 45
  219.2 13779 37
  227.1 18333 50
  228.1 48413 131
  230.1 35373 96
  242.2 32021 87
  243.2 4080 11
  254.2 26637 72
  255.2 6719 18
  271.2 65422 177
//