ACCESSION: MSBNK-EPA-ENTACT_AGILENT001372
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

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$SPLASH: splash10-0006-2930000000-b9b029a7f0b6475e8f98
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  34.969401 1.606866 16
  41.998537 36.819889 367
  43.018938 1.172043 11
  66.034923 6.41608 64
  100.040402 1.345169 13
  102.056052 2.584726 25
  149.003775 8.863044 88
  150.0116 55.95039 558
  150.056539 1.207016 12
  174.056539 1.196665 11
  175.006849 2.340197 23
  176.99869 5.243683 52
  193.017414 100 999
  193.070419 2.497591 24
  193.089698 1.221003 12
  194.000943 1.471065 14
  194.020729 1.015626 10
  198.043963 1.783874 17
  205.017414 4.009495 40
  206.025239 6.354174 63
  208.01708 2.108664 21
  216.009102 1.467408 14
  233.012329 2.92137 29
  234.020154 48.774781 487
  268.053465 1.753788 17
  295.064364 5.012567 50
  297.080014 1.372631 13
  307.064364 3.271285 32
  325.074929 9.382805 93
  335.059279 1.074381 10
//