ACCESSION: MSBNK-EPA-ENTACT_AGILENT000705
RECORD_TITLE: FR130739; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: FR130739
CH$NAME: DTXSID1048178
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₂₃N₇
CH$EXACT_MASS: 409.2014937855
CH$SMILES: CCCCC1=NC2C=CC=NC=2N1CC1C=CC(=CC=1)C1=CC=CC=C1C1NN=NN=1
CH$IUPAC: InChI=1S/C24H23N7/c1-2-3-10-22-26-21-9-6-15-25-24(21)31(22)16-17-11-13-18(14-12-17)19-7-4-5-8-20(19)23-27-29-30-28-23/h4-9,11-15H,2-3,10,16H2,1H3,(H,27,28,29,30)
CH$LINK: CAS 136042-19-8
CH$LINK: INCHIKEY YILJWHUIUCRKEU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:23668568

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$FOCUSED_ION: PRECURSOR_M/Z 410.2087702372
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-0790000000-c8367b15316eac986a8c
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  77.038577 1.272781 12
  79.054227 1.248134 12
  80.049476 1.544937 15
  133.063449 2.007424 20
  140.049476 1.012343 10
  151.054227 1.623913 16
  152.062052 1.845994 18
  153.069877 3.648727 36
  165.069877 1.964904 19
  167.072951 1.619117 16
  176.118224 22.212228 221
  178.065126 3.800414 37
  178.077702 15.358797 153
  179.072951 4.948066 49
  180.080776 27.647714 276
  190.065126 12.002434 119
  191.072951 6.816743 68
  192.080776 11.034435 110
  205.076025 9.601784 95
  206.08385 21.207311 211
  207.091675 99.999998 999
  207.147847 2.914855 29
  207.172999 1.311246 13
//