ACCESSION: MSBNK-EPA-ENTACT_AGILENT001368
RECORD_TITLE: Ingliforib; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Ingliforib
CH$NAME: DTXSID4047252
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₂₄ClN₃O₅
CH$EXACT_MASS: 457.1404486093
CH$SMILES: OC(C(CC1C=CC=CC=1)NC(=O)C1=CC2=CC(Cl)=CC=C2N1)C(=O)N1CC(O)C(O)C1
CH$IUPAC: InChI=1S/C23H24ClN3O5/c24-15-6-7-16-14(9-15)10-18(25-16)22(31)26-17(8-13-4-2-1-3-5-13)21(30)23(32)27-11-19(28)20(29)12-27/h1-7,9-10,17,19-21,25,28-30H,8,11-12H2,(H,26,31)
CH$LINK: CAS 186392-65-4
CH$LINK: INCHIKEY GVDRRZOORHCTAN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6451325

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: PRECURSOR_M/Z 456.1331721576
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-0000900000-9e34b3a9c2cd649d2f5a
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  193.017414 4.635191 46
  325.074929 7.817663 78
  456.133172 100.000003 999
//