ACCESSION: MSBNK-EPA-ENTACT_AGILENT001369
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

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$SPLASH: splash10-004i-0918200000-423a9aa48ce9555af85e
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  91.054227 2.53573 25
  104.070605 42.694445 426
  120.080776 7.941603 79
  130.04987 1.59133 15
  132.080776 24.654558 246
  150.09134 4.180748 41
  152.024324 1.464661 14
  161.058363 1.246325 12
  162.076084 2.374775 23
  178.004931 42.02943 419
  236.009067 1.057935 10
  246.11247 1.616751 16
  264.123034 1.218049 12
  281.149584 12.574352 125
  307.128848 1.330578 13
  309.07843 5.01302 50
  327.088995 100.000001 999
  327.157743 1.909858 19
  355.083909 10.300981 102
  440.13716 25.571374 255
  458.147725 3.970448 39
//