ACCESSION: MSBNK-EPA-ENTACT_AGILENT001267
RECORD_TITLE: CP-671305; ESI-QTOF; MS2; CE: 20; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 453.1103527253
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-0090000000-36aa04de39e2e2440363
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  211.051301 1.770402 17
  229.061866 3.546932 35
  257.05678 99.999998 999
  257.118318 3.761114 37
  257.14595 1.627019 16
  381.08808 5.082698 50
//