ACCESSION: MSBNK-EPA-ENTACT_AGILENT001683
RECORD_TITLE: CP-471358; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-004i-5920000000-f3ea97f37a9fe84b562a
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  41.038577 3.83807 38
  54.033826 2.215465 22
  55.054227 21.569495 215
  65.038577 9.445761 94
  67.054227 18.459455 184
  72.04439 1.076913 10
  82.065126 11.024473 110
  84.080776 2.207188 22
  92.049476 1.010272 10
  95.049141 6.557358 65
  96.080776 10.395346 103
  110.06004 3.747698 37
  128.070605 99.999998 999
  128.1308 1.219949 12
  133.044805 1.268659 12
  138.09134 1.988635 19
  154.086255 1.32332 13
  155.09408 2.421826 24
  159.060455 16.60087 165
  187.054718 19.221027 192
  203.049632 10.883575 108
  215.062208 1.277628 12
  251.017269 29.559742 295
//