ACCESSION: MSBNK-EPA-ENTACT_AGILENT001686
RECORD_TITLE: CP-471358; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-004i-0930000000-1a6d96fb114771901443
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.054227 1.996618 19
  65.038577 1.051143 10
  67.054227 2.127311 21
  82.065126 1.228331 12
  128.070605 99.999997 999
  128.119567 2.751956 27
  128.1308 1.578595 15
  138.09134 3.326892 33
  155.09408 1.174693 11
  170.08117 1.01774 10
  251.017269 20.636758 206
  280.043819 24.631209 246
  322.053692 2.413704 24
  406.111898 3.307909 33
//