ACCESSION: MSBNK-EPA-ENTACT_AGILENT001950
RECORD_TITLE: 3-[5-(Aminosulfonyl)benzoxazol-2-yl]-7-(diethylamino)coumarin; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 3-[5-(Aminosulfonyl)benzoxazol-2-yl]-7-(diethylamino)coumarin
CH$NAME: DTXSID6041476
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₁₉N₃O₅S
CH$EXACT_MASS: 413.1045414698
CH$SMILES: CCN(CC)C1=CC=C2C=C(C3=NC4C=C(C=CC=4O3)S(N)(=O)=O)C(=O)OC2=C1
CH$IUPAC: InChI=1S/C20H19N3O5S/c1-3-23(4-2)13-6-5-12-9-15(20(24)28-18(12)10-13)19-22-16-11-14(29(21,25)26)7-8-17(16)27-19/h5-11H,3-4H2,1-2H3,(H2,21,25,26)
CH$LINK: CAS 68427-35-0
CH$LINK: INCHIKEY SDUIURJVOCHJCO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:62249

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$FOCUSED_ION: PRECURSOR_M/Z 412.0972650181
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014i-2019000000-3ef62b93049be7f01710
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  61.970608 5.377387 53
  63.962449 1.215643 12
  77.965523 5.931376 59
  78.034923 1.570929 15
  78.973348 4.164082 41
  79.981173 17.719666 177
  106.029837 1.129451 11
  144.045487 2.171082 21
  172.040402 2.089719 20
  198.043476 2.342814 23
  213.066951 29.894701 298
  304.074107 17.303201 172
  305.05678 1.881437 18
  319.09624 31.917461 318
  320.080255 1.637748 16
  368.034665 99.999999 999
  368.107436 1.317861 13
  369.039119 1.269228 12
  382.050315 5.668815 56
  412.097265 8.420415 84
//