ACCESSION: MSBNK-EPA-ENTACT_AGILENT001265
RECORD_TITLE: CP-671305; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: CP-671305
CH$NAME: DTXSID6047282
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₁₉FN₂O₇
CH$EXACT_MASS: 454.117629177
CH$SMILES: CC(OC1C=CC(CNC(=O)C2C=CC=NC=2OC2C=C3OCOC3=CC=2)=C(F)C=1)C(O)=O
CH$IUPAC: InChI=1S/C23H19FN2O7/c1-13(23(28)29)32-15-5-4-14(18(24)9-15)11-26-21(27)17-3-2-8-25-22(17)33-16-6-7-19-20(10-16)31-12-30-19/h2-10,13H,11-12H2,1H3,(H,26,27)(H,28,29)
CH$LINK: CAS 445295-04-5
CH$LINK: INCHIKEY CNIGFESSDPOCKS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9955578

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$FOCUSED_ION: PRECURSOR_M/Z 455.1249056287
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-0910000000-3993ec9d0a42cbd34fe7
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  77.038577 1.147748 11
  125.039719 99.999999 999
  125.083515 4.314939 43
  125.096091 2.440946 24
  184.039305 2.868721 28
  197.060849 4.991656 49
  212.034219 2.808953 28
  242.044784 18.44485 184
//