ACCESSION: MSBNK-EPA-ENTACT_AGILENT001777
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

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$SPLASH: splash10-0f6w-0907300000-f1263bbc2ac7a48a264d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.980444 4.147656 41
  84.045487 1.598238 15
  107.050238 1.049767 10
  133.065888 1.081633 10
  151.978728 38.12478 380
  192.103002 73.892085 738
  193.106788 1.35786 13
  206.118652 3.658215 36
  345.089007 100.000002 999
  346.093009 2.598387 25
  403.094486 42.008828 419
//