ACCESSION: MSBNK-EPA-ENTACT_AGILENT001776
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

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$SPLASH: splash10-014i-1900000000-50feb2ff12b9ee4ccf66
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  41.038577 2.596242 25
  43.017841 1.104818 11
  55.017841 1.52617 15
  77.038577 1.497351 14
  79.054227 2.248848 22
  91.054227 66.314881 662
  91.08996 1.76472 17
  91.104131 1.11015 11
  100.020461 1.432964 14
  105.033491 1.713729 17
  105.069877 3.545211 35
  107.049141 54.582862 545
  107.085527 1.457324 14
  115.054227 24.601571 245
  116.062052 1.552236 15
  117.069877 54.86461 548
  117.107405 1.309839 13
  119.049141 1.349022 13
  119.085527 54.119288 540
  129.069877 3.24355 32
  132.056966 2.504999 25
  133.064791 2.703155 27
  134.072616 4.396484 43
  135.080441 6.430085 64
  145.064791 1.094733 10
  147.080441 92.170775 920
  147.12538 2.743696 27
  147.141779 1.461334 14
  165.054404 99.999995 999
  165.102239 2.812151 28
  165.123369 1.799572 17
  193.085704 27.147741 271
  195.018904 5.479195 54
//