ACCESSION: MSBNK-EPA-ENTACT_AGILENT001177
RECORD_TITLE: SAR377142; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: SAR377142
CH$NAME: DTXSID4047385
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₆H₃₃ClN₆O₄
CH$EXACT_MASS: 528.2251812963
CH$SMILES: CC(C)N1CCC(CC1)NC(=O)C1=CC2=CC(=NC=C2N1CC(=O)NC1C=CC(Cl)=CN=1)OCCOC
CH$IUPAC: InChI=1S/C26H33ClN6O4/c1-17(2)32-8-6-20(7-9-32)30-26(35)21-12-18-13-25(37-11-10-36-3)29-15-22(18)33(21)16-24(34)31-23-5-4-19(27)14-28-23/h4-5,12-15,17,20H,6-11,16H2,1-3H3,(H,30,35)(H,28,31,34)
CH$LINK: INCHIKEY YREBJGUGKMXPGE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:60196410

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$FOCUSED_ION: PRECURSOR_M/Z 529.232457748
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0fb9-0100790000-57fe73148f5f061a8fed
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  84.080776 1.285323 12
  124.112076 2.152453 21
  126.127726 11.497651 114
  276.097882 1.935173 19
  278.113532 1.041761 10
  343.176467 1.204789 12
  401.218332 83.06767 829
  529.232458 100.000003 999
//