ACCESSION: MSBNK-EPA-ENTACT_AGILENT002000
RECORD_TITLE: AVE3247; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: AVE3247
CH$NAME: DTXSID4047383
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₂₄ClN₅O₄S
CH$EXACT_MASS: 525.1237527318
CH$SMILES: OC(=O)C1C=C2N=C(C(=O)NC3CCN(CC3)C3CC3)N(CC3C=C(ON=3)C3=CC=C(Cl)S3)C2=CC=1
CH$IUPAC: InChI=1S/C25H24ClN5O4S/c26-22-6-5-21(36-22)20-12-16(29-35-20)13-31-19-4-1-14(25(33)34)11-18(19)28-23(31)24(32)27-15-7-9-30(10-8-15)17-2-3-17/h1,4-6,11-12,15,17H,2-3,7-10,13H2,(H,27,32)(H,33,34)
CH$LINK: INCHIKEY PQDRCVHHJPMGKO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:60196409

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$FOCUSED_ION: PRECURSOR_M/Z 526.1310291835
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014i-1901000000-31641965cd2427613b4e
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  41.038577 1.193601 11
  55.054227 4.911578 49
  56.049476 1.576288 15
  70.065126 4.523421 45
  72.080776 2.224738 22
  82.065126 2.360117 23
  84.080776 2.627253 26
  96.080776 4.198226 41
  102.09134 1.215233 12
  122.096426 2.886724 28
  124.112076 38.608144 385
  125.070939 2.639694 26
  144.95094 1.764628 17
  163.050691 1.152259 11
  167.11789 99.999998 999
  167.166851 1.858117 18
  169.982087 1.217693 12
  175.050204 2.497412 24
  176.058516 2.03773 20
  197.977489 2.80042 27
  333.008826 1.007669 10
  360.020416 26.724952 266
  385.999681 1.595611 15
//