ACCESSION: MSBNK-EPA-ENTACT_AGILENT001997
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

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$SPLASH: splash10-00e9-0803190000-8f6d8117cd41e1ba8aac
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  147.986258 4.527211 45
  161.034999 1.772404 17
  169.061866 1.149267 11
  183.935104 1.06916 10
  183.962936 84.881097 847
  184.014598 1.156098 11
  278.037815 2.127914 21
  283.156435 2.768751 27
  313.008209 5.103113 50
  314.015547 14.305686 142
  327.146751 1.839254 18
  358.005376 12.889173 128
  444.149969 20.485581 204
  445.146561 1.315661 13
  524.116476 99.999996 999
//