ACCESSION: MSBNK-EPA-ENTACT_AGILENT001953
RECORD_TITLE: 3-[5-(Aminosulfonyl)benzoxazol-2-yl]-7-(diethylamino)coumarin; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-03di-0000900000-634963cb9ea124fbd700
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  319.09624 5.673102 56
  368.034665 5.304831 52
  412.097265 100.000002 999
//