MassBank Record: KO002382

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Deisopropylatrazine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: COMPTOX DTXSID0037495
CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N
CH$LINK: KEGG C06556
CH$LINK: NIKKAJI J1.756F
CH$LINK: PUBCHEM SID:8785

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.
  43.1 267327.0 189.0
  55.3 79208.0 56.0
  62.0 465347.0 329.0
  68.2 1410890.0 999.0
  71.0 59406.0 42.0
  76.9 54455.5 39.0
  78.8 247525.0 175.0
  90.8 44554.5 32.0
  104.0 188119.0 133.0
  128.0 19802.0 14.0
  143.2 19802.0 14.0
//