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MassBank Record: MSBNK-EPA-ENTACT_AGILENT001705

SB243213A; ESI-QTOF; MS2; CE: 40; [M-H]-

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

ACCESSION: MSBNK-EPA-ENTACT_AGILENT001705
RECORD_TITLE: SB243213A; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0udi-0790000000-4174a7d02901fb13b629
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  140.050373 7.397958 73
  158.040951 2.497108 24
  160.056601 10.206898 101
  173.058358 1.767799 17
  178.047179 1.971084 19
  180.062829 10.083771 100
  198.053607 46.733791 466
  198.106157 1.090376 10
  200.069257 100.000004 999
  200.121807 3.090361 30
  200.144473 1.637488 16
//

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