ACCESSION: MSBNK-EPA-ENTACT_AGILENT001166
RECORD_TITLE: CI-1044; ESI-QTOF; MS2; CE: 20; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 396.146598436
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0udi-1139000000-b626a08f770cdba9e460
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  41.998537 36.028445 359
  78.034923 2.175676 21
  103.030172 1.401198 13
  121.040736 20.586671 205
  132.032911 1.533901 15
  146.035985 1.197952 11
  148.051635 2.171431 21
  158.072371 2.493224 24
  209.072037 2.069445 20
  221.108422 4.190629 41
  235.087687 12.393743 123
  237.066951 12.126384 121
  246.103671 5.127283 51
  247.087687 2.495412 24
  247.111496 1.873002 18
  249.101994 1.12546 11
  250.099928 3.118495 31
  262.098586 16.297812 162
  263.093835 3.227435 32
  264.114236 1.190263 11
  274.098586 10.523842 105
  289.110827 2.292774 22
  293.104399 5.955922 59
  317.104399 2.874516 28
  325.14587 4.974694 49
  326.129886 5.98759 59
  341.140785 2.447958 24
  350.141119 5.256299 52
  352.156769 22.842908 228
  353.140785 99.999995 999
  354.14861 4.793864 47
  368.151684 17.825169 178
  369.135699 2.789464 27
  378.136034 14.756283 147
  396.146598 41.764539 417
//