ACCESSION: MSBNK-Keio_Univ-KO002378
RECORD_TITLE: Deisopropylatrazine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A203

CH$NAME: Deisopropylatrazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₈ClN₅
CH$EXACT_MASS: 173.04682
CH$SMILES: CCNc(n1)nc(Cl)nc(N)1
CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
CH$LINK: CAS 1007-28-9
CH$LINK: KEGG C06556
CH$LINK: NIKKAJI J1.756F
CH$LINK: PUBCHEM SID:8785
CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0037495

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 174
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-d3c72701f4a75afd6c4b
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  57.000 9901.0 1
  64.000 316832.0 11
  68.900 29703.0 1
  74.100 24752.5 1
  77.800 113861.5 4
  80.700 14851.5 1
  82.800 74257.5 3
  95.900 29703.0 1
  96.300 19802.0 1
  97.000 118812.0 4
  99.200 59406.0 2
  104.000 34653.5 1
  105.900 44554.5 2
  106.400 9901.0 1
  110.500 118812.0 4
  113.900 84158.5 3
  121.200 84158.5 3
  124.800 9901.0 1
  127.800 24752.5 1
  138.000 123762.5 4
  139.300 599010.5 21
  141.300 24752.5 1
  142.300 252475.5 9
  146.300 49505.0 2
  156.200 79208.0 3
  157.200 5717827.5 201
  174.100 28425771.0 999
//