ACCESSION: MSBNK-Keio_Univ-KO002382
RECORD_TITLE: Deisopropylatrazine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-014i-9000000000-cc24182cc8fc416b0126
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  43.100 267327.0 189
  55.300 79208.0 56
  62.000 465347.0 329
  68.200 1410892.5 999
  71.000 59406.0 42
  76.900 54455.5 39
  78.800 247525.0 175
  90.800 44554.5 32
  104.000 188119.0 133
  128.000 19802.0 14
  143.200 19802.0 14
//