ACCESSION: MSBNK-EPA-ENTACT_AGILENT001780
RECORD_TITLE: CP-114271; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: CP-114271
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₉F₃N₂O₄S
CH$EXACT_MASS: 404.1017624401
CH$SMILES: CC(CC1C=CC(=CC=1)OCC(O)=O)NCC(O)C1=CSC(=N1)C(F)(F)F
CH$IUPAC: InChI=1S/C17H19F3N2O4S/c1-10(6-11-2-4-12(5-3-11)26-8-15(24)25)21-7-14(23)13-9-27-16(22-13)17(18,19)20/h2-5,9-10,14,21,23H,6-8H2,1H3,(H,24,25)
CH$LINK: CAS 113734-18-2
CH$LINK: INCHIKEY YVIXXPCJZAUQHJ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:18551400

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$FOCUSED_ION: PRECURSOR_M/Z 405.1090388918
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-0900100000-dd614a85f197dee66e14
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  91.054227 1.89757 18
  107.049141 1.294638 12
  119.085527 1.793301 17
  147.080441 14.088623 140
  165.054404 10.093558 100
  193.085704 99.999997 999
  193.138705 5.424067 54
  193.151081 3.144109 31
  195.018904 1.180802 11
  387.098474 1.095329 10
  405.109039 29.506243 294
//