ACCESSION: MSBNK-EPA-ENTACT_AGILENT001888
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

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$SPLASH: splash10-0a4i-0309000000-cc243ff02011b41b0d59
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  45.034588 2.490188 24
  89.024418 6.838636 68
  115.042748 1.273728 12
  116.050573 3.068113 30
  159.986745 8.434747 84
  160.040402 3.603453 35
  188.071702 20.820718 207
  328.164472 1.653883 16
  354.182802 4.958273 49
  356.197965 99.999996 999
  356.270736 1.303821 13
  357.200608 3.049455 30
//