ACCESSION: MSBNK-EPA-ENTACT_AGILENT002156
RECORD_TITLE: GW0742; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: GW0742
CH$NAME: DTXSID9040760
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₁₇F₄NO₃S₂
CH$EXACT_MASS: 471.0585976766
CH$SMILES: CC1C=C(C=CC=1OCC(O)=O)SCC1SC(=NC=1C)C1C=C(F)C(=CC=1)C(F)(F)F
CH$IUPAC: InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
CH$LINK: CAS 317318-84-6
CH$LINK: INCHIKEY HWVNEWGKWRGSRK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9934458

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$FOCUSED_ION: PRECURSOR_M/Z 470.0513212249
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-022i-0300900000-860650d232f545bb208a
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  123.027395 1.395861 13
  138.014484 54.525034 544
  139.020081 1.05012 10
  196.019963 1.224014 12
  412.045842 58.030539 579
  413.049844 2.421576 24
  470.051321 100.000003 999
//