ACCESSION: MSBNK-EPA-ENTACT_AGILENT000604
RECORD_TITLE: CI-1018; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: CI-1018
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₂₀N₄O₂
CH$EXACT_MASS: 396.1586259122
CH$SMILES: CC1C=C2CCN3C2=C(C=1)C(=NC(NC(=O)C1C=CN=CC=1)C3=O)C1C=CC=CC=1
CH$IUPAC: InChI=1S/C24H20N4O2/c1-15-13-18-9-12-28-21(18)19(14-15)20(16-5-3-2-4-6-16)26-22(24(28)30)27-23(29)17-7-10-25-11-8-17/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29)
CH$LINK: INCHIKEY KYFWUBJMTHVBIF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9865514

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$FOCUSED_ION: PRECURSOR_M/Z 397.1659023639
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-0090000000-7420a748b26797b4d2e3
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  247.122975 24.438931 244
  275.11789 100.000002 999
  276.125715 1.255928 12
  369.170988 1.863436 18
  397.165902 9.036127 90
//