ACCESSION: MSBNK-EPA-ENTACT_AGILENT001624
RECORD_TITLE: SAR 150640; ESI-QTOF; MS2; CE: 20; [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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 507.2159486372
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-0110090000-108015d1ea629ec84868
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.049476 1.007939 10
  74.06004 1.306156 13
  119.085527 2.214936 22
  159.116827 1.024181 10
  163.06278 1.628653 16
  163.075356 1.367735 13
  180.089329 1.827499 18
  198.099894 3.948855 39
  203.106656 1.35754 13
  231.137956 1.617347 16
  260.164505 1.308911 13
  277.085269 15.460161 154
  304.19072 1.395798 13
  507.215949 99.999999 999
//