ACCESSION: MSBNK-EPA-ENTACT_AGILENT002002
RECORD_TITLE: AVE3247; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-004i-0502090000-c47d62b316c23ca2cb81
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  72.080776 1.022487 10
  124.112076 15.181855 151
  167.11789 48.050004 480
  360.020416 25.959228 259
  455.05753 2.317325 23
  526.131029 100.000001 999
//