ACCESSION: MSBNK-EPA-ENTACT_AGILENT000703
RECORD_TITLE: FR130739; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0a4i-0190000000-aff24e65b6999c0b3af0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  176.118224 15.931449 159
  178.077702 5.308965 53
  179.085527 1.027244 10
  180.080776 1.218019 12
  206.08385 1.076591 10
  207.091675 99.999996 999
  207.147847 3.714692 37
  207.172999 1.817508 18
  367.191723 3.243444 32
  382.202622 1.629146 16
  410.20877 5.145966 51
//