ACCESSION: MSBNK-EPA-ENTACT_AGILENT001168
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

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$SPLASH: splash10-0006-7493000000-ad3f56b4ef1e09516a06
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  41.998537 99.999997 999
  42.022347 1.948683 19
  59.013853 1.339849 13
  78.034923 18.860193 188
  102.034923 6.571627 65
  103.030172 4.585718 45
  116.050573 1.590502 15
  121.040736 18.336684 183
  131.061472 1.652999 16
  132.031569 5.686196 56
  133.040736 1.055386 10
  133.077122 1.099741 10
  143.061472 2.806978 28
  145.077122 2.213819 22
  146.035985 3.538097 35
  156.056721 3.765166 37
  158.072371 14.982089 149
  159.076173 1.002591 10
  160.027826 1.130556 11
  170.073714 1.000729 9
  184.051635 1.070745 10
  186.067285 1.989271 19
  193.077122 2.065456 20
  209.070694 1.13234 11
  219.092772 5.845655 58
  220.088021 2.75839 27
  221.108422 16.008047 159
  231.092772 1.48651 14
  235.087687 34.298629 342
  236.084278 3.050236 30
  238.099928 1.198944 11
  244.089364 1.618006 16
  245.095846 2.029948 20
  246.103671 19.552767 195
  247.087687 6.369581 63
  247.111496 3.40563 34
  248.119321 1.135072 11
  249.101994 2.801361 27
  250.099928 3.376127 33
  257.072037 1.085764 10
  260.082936 1.375891 13
  261.090761 1.486485 14
  261.11457 1.506025 15
  262.098586 7.517847 75
  263.095177 1.430984 14
  272.082936 1.145763 11
  273.090761 1.697444 16
  274.098586 9.31003 93
  275.106411 5.096977 50
  289.109485 8.534446 85
  290.11731 1.368776 13
  298.130948 1.040626 10
  324.115578 1.549466 15
  325.14587 2.065261 20
  326.131228 1.995536 19
  335.13022 1.619134 16
  348.125469 1.089082 10
  350.141119 17.021981 170
  351.125135 1.846234 18
  352.13296 3.082232 30
  352.156769 7.07153 70
  353.140785 6.447981 64
  378.136034 5.973437 59
//