ACCESSION: MSBNK-EPA-ENTACT_AGILENT001681
RECORD_TITLE: CP-471358; ESI-QTOF; MS2; CE: 10; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: CP-471358
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₃FN₂O₇S
CH$EXACT_MASS: 466.1210000346
CH$SMILES: OC(=O)CCN(C1(CCCC1)C(=O)NO)S(=O)(=O)C1C=CC(=CC=1)OC1C=CC(F)=CC=1
CH$IUPAC: InChI=1S/C21H23FN2O7S/c22-15-3-5-16(6-4-15)31-17-7-9-18(10-8-17)32(29,30)24(14-11-19(25)26)21(20(27)23-28)12-1-2-13-21/h3-10,28H,1-2,11-14H2,(H,23,27)(H,25,26)
CH$LINK: INCHIKEY VHHGUBHZBLPTKL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9869142

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 10

MS$FOCUSED_ION: PRECURSOR_M/Z 467.1282764863
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-0923000000-22806ce2220fac97a8cf
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  128.070605 99.999997 999
  128.1308 1.666594 16
  251.016579 4.491181 44
  280.043819 18.32751 183
  322.054383 14.095572 140
  340.064948 21.313946 212
  406.111898 8.113959 81
//