ACCESSION: MSBNK-EPA-ENTACT_AGILENT001371
RECORD_TITLE: Ingliforib; ESI-QTOF; MS2; CE: 40; [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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 458.147725061
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-0900000000-165c0bb39a7ac09a3b74
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  68.049476 1.255572 12
  86.06004 2.485459 24
  91.054227 3.958432 39
  104.070605 11.763509 117
  115.054227 2.607173 26
  117.057301 1.004717 10
  120.080776 16.70315 166
  122.999604 3.089862 30
  130.04987 2.342342 23
  132.080776 14.255218 142
  133.064791 1.407142 14
  144.06552 2.284464 22
  150.010016 4.248323 42
  150.09134 5.656972 56
  162.076084 4.913538 49
  178.004931 99.999997 999
  178.054379 2.061386 20
  178.077702 1.157248 11
//