ACCESSION: MSBNK-MSSJ-MSJ01752
RECORD_TITLE: Rilmazafone; 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$NAME: Rilmazafone
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 8.244 min
AC$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$SPLASH: splash10-0006-0019000000-a05d2088c81007a056e9
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  44.3 1424 25
  72.3 2874 51
  102.3 1214 21
  123.9 606 11
  124.9 606 11
  139.3 1214 21
  190.9 606 11
  194.2 606 11
  234.3 1214 21
  254.8 2431 43
  273.2 3646 64
  274.9 3652 65
  277.2 2431 43
  291.2 3270 58
  299.8 1214 21
  308.1 2321 41
  316.3 1178 21
  327.0 606 11
  344.1 56502 999
  346.2 606 11
  355.9 5629 100
  357.7 606 11
  373.3 606 11
  387.6 1214 21
  389.2 22490 398
  401.1 2542 45
  418.1 2846 50
  458.2 971 17
//