ACCESSION: MSBNK-MSSJ-MSJ01753
RECORD_TITLE: Rilmazafone; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 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$FOCUSED_ION: PRECURSOR_M/Z 475.104648
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-1629000000-e5c950e5c2ca33e5b95b
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  72.3 6072 157
  90.1 606 16
  111.4 1633 42
  114.3 1214 31
  118.4 1214 31
  124.3 3853 100
  125.2 15647 405
  137.9 1214 31
  139.1 9648 250
  154.2 2431 63
  163.2 606 16
  166.0 2498 65
  186.1 1656 43
  190.0 606 16
  200.2 1214 31
  212.2 606 16
  213.3 1214 31
  214.1 2431 63
  228.2 485 13
  229.2 1159 30
  240.2 1214 31
  254.1 3646 94
  254.9 1214 31
  256.1 1214 31
  264.4 1214 31
  265.3 971 25
  273.2 1214 31
  280.2 606 16
  308.2 8083 209
  344.1 38619 999
  355.8 3035 79
  357.9 606 16
  365.0 2431 63
  372.3 1214 31
  388.9 4725 122
  417.9 1424 37
//