ACCESSION: MSBNK-MSSJ-MSJ01756
RECORD_TITLE: Rilmazafone; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 20 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$NAME: Rilmazafone
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₁H₂₀Cl₂N₆O₃
CH$EXACT_MASS: 474.097371
CH$SMILES: CN(C)C(=O)C1=NN(C(=N1)CNC(=O)CN)C2=C(C=C(C=C2)Cl)C(=O)C3=CC=CC=C3Cl
CH$IUPAC: InChI=1S/C21H20Cl2N6O3/c1-28(2)21(32)20-26-17(11-25-18(30)10-24)29(27-20)16-8-7-12(22)9-14(16)19(31)13-5-3-4-6-15(13)23/h3-9H,10-11,24H2,1-2H3,(H,25,30)
CH$LINK: CAS 99593-25-6
CH$LINK: CHEMSPIDER 4891
CH$LINK: INCHIKEY KYHFRCPLIGODFH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5069

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 20 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$CHROMATOGRAPHY: RETENTION_TIME 8.244 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 473.090094
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0ufr-0059200000-ade4d70e59948f3dcd8e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  35.4 3663 43
  163.7 911 11
  165.0 953 11
  179.9 953 11
  208.1 1263 15
  209.0 4570 54
  228.1 54598 640
  241.1 2410 28
  260.1 2495 29
  267.1 1326 16
  303.0 85266 999
  321.1 15443 181
  361.2 1465 17
  380.3 1910 22
  412.2 1604 19
  416.2 9537 112
  420.0 953 11
  429.2 953 11
  455.1 7509 88
  473.2 7172 84
  474.0 953 11
//