ACCESSION: MSBNK-EPA-ENTACT_AGILENT001367
RECORD_TITLE: Ingliforib; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-056u-0619600000-5e83b8462c9fe10cd826
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.998537 2.968054 29
  150.0116 3.46503 34
  193.017414 73.431046 733
  193.070419 1.939685 19
  234.020154 6.306 62
  262.108969 1.21255 12
  295.064364 4.634523 46
  297.080014 1.326099 13
  323.059279 1.611814 16
  325.074929 100.000003 999
  325.14319 3.066834 30
  325.171022 1.451617 14
  326.078244 1.45057 14
  353.069844 4.062357 40
  438.122607 1.632631 16
  456.133172 83.933156 838
//