ACCESSION: MSBNK-MSSJ-MSJ01762
RECORD_TITLE: Rilmazafone; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 30 V; [M+HCO2-]-
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 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$CHROMATOGRAPHY: RETENTION_TIME 8.244 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 519.095574
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCO2]-

PK$SPLASH: splash10-0ufr-1079000000-8a873ed7b0c642f12693
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  35.2 10918 112
  45.2 13193 136
  165.7 1130 12
  180.7 1696 17
  181.9 2160 22
  209.0 9959 102
  228.0 76531 786
  259.9 4927 51
  267.0 6067 62
  275.9 1130 12
  303.0 97220 999
  304.2 1620 17
  320.9 16626 171
  360.9 3141 32
  391.9 1130 12
  415.9 2424 25
//