ACCESSION: MSBNK-EPA-ENTACT_AGILENT001781
RECORD_TITLE: CP-114271; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0zfu-4900000000-b18e4136989bcb715f32
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  56.980444 74.694545 746
  57.009436 2.179502 21
  57.022012 1.760876 17
  57.975693 1.187 11
  58.029837 2.291644 22
  66.034923 1.107593 11
  68.050573 1.296853 12
  68.995758 3.539932 35
  84.045487 9.091107 90
  106.042413 11.871463 118
  107.050238 7.177931 71
  119.050238 2.513352 25
  133.065888 17.050781 170
  151.978728 99.999998 999
  152.026111 2.823759 28
  152.045448 1.314109 13
  152.981587 1.048365 10
  174.092438 1.024566 10
  181.988366 1.26356 12
  192.103002 63.043232 629
  193.105645 1.495827 14
//