ACCESSION: MSBNK-EPA-ENTACT_AGILENT001167
RECORD_TITLE: CI-1044; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: CI-1044
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₁₉N₅O₂
CH$EXACT_MASS: 397.1538748877
CH$SMILES: NC1C=C2CCN3C2=C(C=1)C(=NC(NC(=O)C1=CN=CC=C1)C3=O)C1C=CC=CC=1
CH$IUPAC: InChI=1S/C23H19N5O2/c24-17-11-15-8-10-28-20(15)18(12-17)19(14-5-2-1-3-6-14)26-21(23(28)30)27-22(29)16-7-4-9-25-13-16/h1-7,9,11-13,21H,8,10,24H2,(H,27,29)
CH$LINK: INCHIKEY XGXOSJSGDNPEEF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9843744

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 40

MS$FOCUSED_ION: PRECURSOR_M/Z 398.1611513394
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0002-0090000000-9b4cfad50a694ee38a74
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  145.076025 2.341084 23
  173.070939 1.51489 15
  248.118224 100.000004 999
  276.113139 5.514344 55
//