MassBank Record: MSBNK-MSSJ-MSJ01764
ACCESSION: MSBNK-MSSJ-MSJ01764
RECORD_TITLE: Rilmazafone; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 50 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 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 519.095574
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCO2]-
PK$SPLASH: splash10-004i-2090000000-e91dfb0413312dee3ccd
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
35.3 7528 140
45.0 12666 236
144.9 1130 21
152.2 564 11
164.7 1130 21
172.6 564 11
191.9 564 11
208.9 6952 130
228.0 53573 999
230.8 1130 21
259.8 1695 32
267.1 7200 134
303.1 3955 74
304.1 1127 21
321.1 1130 21
//
system version 2.2.8-SNAPSHOT