ACCESSION: MSBNK-EPA-ENTACT_AGILENT002010
RECORD_TITLE: FR150011; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: FR150011
CH$NAME: DTXSID1048170
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₂₃NO₄S
CH$EXACT_MASS: 421.1347789603
CH$SMILES: CC(C)(C)C1=CSC(=N1)C1=CC2C=C(C=CC=2O1)OCC1=CC=CC=C1CC(O)=O
CH$IUPAC: InChI=1S/C24H23NO4S/c1-24(2,3)21-14-30-23(25-21)20-11-17-10-18(8-9-19(17)29-20)28-13-16-7-5-4-6-15(16)12-22(26)27/h4-11,14H,12-13H2,1-3H3,(H,26,27)
CH$LINK: CAS 149413-74-1
CH$LINK: INCHIKEY PSILZZNMGXTOOP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10159191

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$FOCUSED_ION: PRECURSOR_M/Z 422.142055412
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00dj-0090000000-07e0da299c3cb24e14f7
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  93.069877 3.323287 33
  103.054227 1.16204 11
  121.064791 3.194566 31
  144.04439 1.701869 17
  175.045021 1.300208 12
  202.068497 2.805724 28
  203.039936 1.092092 10
  216.084147 1.545286 15
  217.091972 1.19321 11
  230.063411 4.302573 42
  245.086886 61.663197 616
  245.144401 1.883198 18
  246.092031 1.340915 13
  258.058326 2.287558 22
  259.066151 1.442342 14
  273.081801 100.000003 999
  273.148521 4.370534 43
  273.163777 2.37357 23
  274.089626 14.412385 143
  422.142055 2.462522 24
//