ACCESSION: MSBNK-EPA-ENTACT_AGILENT001628
RECORD_TITLE: SAR 150640; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: SAR 150640
CH$NAME: DTXSID4047389
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₃₄N₂O₇S
CH$EXACT_MASS: 506.2086721855
CH$SMILES: CCOC(=O)C1=CC=C(C=C1)C1CCC(CC1)NCC(O)COC1=CC(NS(C)(=O)=O)=C(O)C=C1
CH$IUPAC: InChI=1S/C25H34N2O7S/c1-3-33-25(30)19-6-4-17(5-7-19)18-8-10-20(11-9-18)26-15-21(28)16-34-22-12-13-24(29)23(14-22)27-35(2,31)32/h4-7,12-14,18,20-21,26-29H,3,8-11,15-16H2,1-2H3
CH$LINK: CAS 433212-21-6
CH$LINK: INCHIKEY WCPJDRQPTLGHOD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:16654936

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$FOCUSED_ION: PRECURSOR_M/Z 505.2013957338
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-9000000000-abe073bdc8538a006a86
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  63.962449 22.153741 221
  78.985924 99.999997 999
  79.018938 1.986659 19
  79.033543 1.12109 11
  122.024752 6.94952 69
  201.009436 4.522435 45
//