ACCESSION: MSBNK-EPA-ENTACT_AGILENT002023
RECORD_TITLE: PharmaGSID_48505; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: PharmaGSID_48505
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₂ClN₅O₂
CH$EXACT_MASS: 353.0679523744
CH$SMILES: CC1NN=C2NC3C=CC(=CC=3C(=NC2=1)C1=CC=CC=C1Cl)[N+]([O-])=O
CH$IUPAC: InChI=1S/C17H12ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3,(H2,19,21,22)
CH$LINK: INCHIKEY UVLBAPBHAHFJSY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9884915

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$FOCUSED_ION: PRECURSOR_M/Z 354.0752288261
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0udi-0009000000-977277288c71bea868e8
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  196.074348 2.189188 21
  242.067251 1.549148 15
  273.113473 1.215788 12
  307.074501 2.749025 27
  308.082326 20.278666 202
  354.075229 100.000003 999
//