ACCESSION: MSBNK-EPA-ENTACT_AGILENT001884
RECORD_TITLE: AVE6324; ESI-QTOF; MS2; CE: 10; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: PRECURSOR_M/Z 641.1842214905
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-0001509000-ea4ced65fca1c2f221c7
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  159.986258 2.555316 25
  195.961593 1.125399 11
  356.198452 12.316089 123
  400.187795 5.056086 50
  444.21285 56.321191 562
  445.217791 1.914 19
  553.16952 1.243542 12
  641.184221 100 999
//