ACCESSION: MSBNK-EPA-ENTACT_AGILENT000606
RECORD_TITLE: CI-1018; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-0002-0049000000-d8a57aef942923545450
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  247.122975 5.178628 51
  275.11789 45.701697 456
  397.165902 99.999998 999
//