ACCESSION: MSBNK-EPA-ENTACT_AGILENT001952
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 414.1118179215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-03l0-0009400000-1a7cff637345ee0af110
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  119.085527 1.810434 18
  261.065854 1.725619 17
  277.13354 1.959159 19
  289.060769 2.144474 21
  290.068594 9.082907 90
  290.102299 1.256491 12
  290.141365 1.696884 16
  305.128454 3.698739 36
  306.099894 1.317853 13
  319.107719 6.226779 62
  326.059388 2.297701 22
  333.123369 8.685014 86
  334.131194 59.312926 592
  342.030494 1.60202 16
  342.054303 2.102719 21
  349.118283 2.995979 29
  356.046144 3.291813 32
  358.121989 1.685032 16
  370.049218 85.407545 853
  370.121989 4.266799 42
  384.064868 8.137745 81
  386.080518 2.316121 23
  386.116903 1.619907 16
  398.080518 2.661292 26
  414.111818 99.999996 999
//