ACCESSION: MSBNK-EPA-ENTACT_AGILENT001270
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

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$SPLASH: splash10-06vi-1490000000-a2cfc43a9501c23d5a0b
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  41.998537 13.614222 136
  59.013853 1.523805 15
  71.013853 1.733687 17
  85.029503 1.11086 11
  93.022012 3.92623 39
  94.029837 44.343801 442
  106.029837 1.267351 12
  107.037662 14.550977 145
  108.045487 27.813391 277
  118.029837 23.090121 230
  119.025086 3.479255 34
  121.016927 5.23151 52
  134.024752 33.878682 338
  135.032577 2.527765 25
  136.040402 41.244239 412
  158.061137 1.217243 12
  162.019667 4.081204 40
  183.056386 5.776257 57
  184.064211 1.830426 18
  185.072037 10.108022 100
  211.051301 100.000003 999
  211.106136 1.840578 18
  213.066951 1.88479 18
  227.046216 4.031831 40
  228.054041 52.200713 521
  229.061866 88.734076 886
  229.119381 1.466254 14
  239.046216 11.086223 110
  255.04113 1.315036 13
  256.050098 1.212964 12
  257.05678 80.288003 802
  257.118318 1.497407 14
//