ACCESSION: MSBNK-EPA-ENTACT_AGILENT001682
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 465.1137235829
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014i-0090000000-823769d8351fb63030f4
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  79.981173 1.203471 12
  106.029837 1.101331 11
  107.037662 4.532641 45
  202.066223 2.333441 23
  251.014996 1.309761 13
  266.028123 100.000001 999
  266.088318 5.27917 52
  266.11347 2.644077 26
  267.029897 2.449428 24
//