ACCESSION: MSBNK-EPA-ENTACT_AGILENT001132
RECORD_TITLE: CP-612372; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: CP-612372
CH$NAME: DTXSID1047281
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₀N₄O₄
CH$EXACT_MASS: 404.1484551568
CH$SMILES: CC(C)(O)C1C=CC(CNC(=O)C2=CC=CN=C2OC2=CC3=NON=C3C=C2)=CC=1
CH$IUPAC: InChI=1S/C22H20N4O4/c1-22(2,28)15-7-5-14(6-8-15)13-24-20(27)17-4-3-11-23-21(17)29-16-9-10-18-19(12-16)26-30-25-18/h3-12,28H,13H2,1-2H3,(H,24,27)
CH$LINK: CAS 353280-07-6
CH$LINK: INCHIKEY QYZRHDNGOVTVDB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9865929

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$FOCUSED_ION: PRECURSOR_M/Z 403.1411787051
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-001r-0295300000-e5a57ab6d3f9efdaea23
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  41.998537 6.236096 62
  90.022347 1.011719 10
  94.029837 4.124904 41
  119.025086 1.884005 18
  122.024752 1.679856 16
  133.02816 15.278774 152
  134.035985 1.442886 14
  135.020001 5.358626 53
  138.019667 10.121771 101
  198.043476 1.22516 12
  237.041799 1.503237 15
  240.041465 4.056661 40
  241.04929 5.421774 54
  255.113901 1.640218 16
  264.114236 1.143887 11
  282.1248 100.000005 999
  327.088749 1.045295 10
  342.1248 4.320694 43
  355.132625 1.122546 11
  358.119715 1.144462 11
  363.122455 1.658114 16
  367.120049 7.950605 79
  368.127874 1.692247 16
  369.099314 2.453219 24
  376.13028 2.783735 27
  385.130614 49.867493 498
  386.138439 1.134939 11
  403.141179 44.330938 442
//