ACCESSION: MSBNK-EPA-ENTACT_AGILENT001886
RECORD_TITLE: AVE6324; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0a4i-0200090000-ecbd25228ce61bb48c16
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  84.080776 3.293942 32
  124.112076 3.741462 37
  126.127726 16.113008 160
  144.95094 4.196239 41
  169.13354 1.170208 11
  170.023655 1.00726 10
  197.977489 1.381888 13
  223.050204 1.238443 12
  341.014602 3.207459 32
  385.004432 2.726745 27
  501.051776 1.350081 13
  509.141721 99.999999 999
  509.223045 4.444641 44
  509.254717 2.19735 21
  510.143982 1.276879 12
  527.15143 1.873884 18
//