MassBank Record: MSBNK-MSSJ-MSJ01763
ACCESSION: MSBNK-MSSJ-MSJ01763
RECORD_TITLE: Rilmazafone; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 40 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 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 519.095574
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCO2]-
PK$SPLASH: splash10-004i-2091000000-ebc5ce09b7dd5e596bf7
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
35.1 9489 166
45.2 16060 281
178.0 1016 18
181.9 1130 20
209.1 17941 314
228.0 57153 999
260.0 2431 42
266.9 6105 107
301.4 1130 20
303.0 16134 282
304.1 1079 19
//
system version 2.2.8-SNAPSHOT