ACCESSION: MSBNK-EPA-ENTACT_AGILENT001999
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

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$SPLASH: splash10-001i-1910000000-99b27f72b47cc19f8764
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  65.003288 1.360381 13
  65.998537 24.011534 239
  80.980444 1.037193 10
  81.975693 1.220524 12
  83.050238 1.06219 10
  116.957122 1.977047 19
  117.045822 1.245395 12
  118.983518 2.327207 23
  120.003919 1.869353 18
  147.986258 29.033706 290
  169.064546 2.131209 21
  183.939126 1.911705 19
  183.962936 100.000005 999
  184.01525 1.147889 11
  184.96471 1.597703 15
  197.05946 1.68618 16
  223.032002 2.329246 23
  245.05861 1.511278 15
  250.042249 2.588957 25
  255.125135 1.713502 17
  277.030681 3.537064 35
  278.038506 9.61691 96
  282.14861 2.204744 22
  283.157778 2.769819 27
  313.004838 2.089803 20
  314.016034 2.777783 27
  444.149969 2.287891 22
//