ACCESSION: MSBNK-EPA-ENTACT_AGILENT001778
RECORD_TITLE: CP-114271; ESI-QTOF; MS2; CE: 10; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: PRECURSOR_M/Z 403.0944859884
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0udi-0001900000-c44aa1d3506633781524
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  151.978728 2.187455 21
  192.103002 3.738328 37
  345.089007 13.031644 130
  403.094486 100.000001 999
//