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MassBank Record: MSBNK-EPA-ENTACT_AGILENT001709

SB243213A; ESI-QTOF; MS2; CE: 10; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-EPA-ENTACT_AGILENT001709
RECORD_TITLE: SB243213A; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: SB243213A
CH$NAME: DTXSID5047322
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H19F3N4O2
CH$EXACT_MASS: 428.1460104803
CH$SMILES: CC1=NC=CC=C1OC1=CC=C(C=N1)NC(=O)N1CCC2C=C(C)C(=CC1=2)C(F)(F)F
CH$IUPAC: InChI=1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30)
CH$LINK: CAS 200940-23-4
CH$LINK: INCHIKEY ZETBBVYSBABLHL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:15981450

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$FOCUSED_ION: PRECURSOR_M/Z 427.1387340286
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0ufr-0090400000-240533930ddd976babfe
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  200.069257 100.000002 999
  200.121807 3.712062 37
  200.144273 1.677393 16
  427.138734 50.531222 504
//

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