ACCESSION: MSBNK-EPA-ENTACT_AGILENT001998
RECORD_TITLE: AVE3247; ESI-QTOF; MS2; CE: 10; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: PRECURSOR_M/Z 524.1164762801
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-0000090000-5bc42540634fb9048072
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  183.962936 3.420999 34
  358.003835 1.101899 11
  444.149969 1.261348 12
  524.116476 100 999
//