ACCESSION: MSBNK-EPA-ENTACT_AGILENT001885
RECORD_TITLE: AVE6324; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: AVE6324
CH$NAME: DTXSID0047377
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₁H₃₅ClN₄O₇S
CH$EXACT_MASS: 642.1914979422
CH$SMILES: CC(C)N1CCC(CC1)NC(=O)C1=CC2C=C(C=CC=2N1CC1C=C(ON=1)C1=CC=C(Cl)S1)C(=O)OC(C)OC(=O)OCC
CH$IUPAC: InChI=1S/C31H35ClN4O7S/c1-5-40-31(39)42-19(4)41-30(38)20-6-7-24-21(14-20)15-25(29(37)33-22-10-12-35(13-11-22)18(2)3)36(24)17-23-16-26(43-34-23)27-8-9-28(32)44-27/h6-9,14-16,18-19,22H,5,10-13,17H2,1-4H3,(H,33,37)
CH$LINK: INCHIKEY GJTKAAFWJZWEPS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:60196407

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$FOCUSED_ION: PRECURSOR_M/Z 643.1987743939
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-052f-0000079000-d3fae806974475a4a752
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  126.127726 1.54413 15
  509.141721 71.267789 711
  509.223045 2.539199 25
  509.254717 1.178405 11
  510.143982 1.094657 10
  599.17256 4.749488 47
  643.198774 100.000002 999
//