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MassBank Record: KO002379

Deisopropylatrazine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO002379
RECORD_TITLE: Deisopropylatrazine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-00di-2900000000-ac4cef22e18530f7d2da
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  57.900 29703.0 3
  60.900 59406.0 5
  68.100 64356.5 5
  68.900 292079.5 25
  70.900 188119.0 16
  72.700 19802.0 2
  76.400 34653.5 3
  79.000 1460397.5 124
  81.100 153465.5 13
  83.100 232673.5 20
  85.400 39604.0 3
  90.300 64356.5 5
  93.000 133663.5 11
  95.100 217822.0 18
  96.100 1801982.0 153
  97.000 292079.5 25
  99.300 64356.5 5
  104.000 400990.5 34
  110.400 64356.5 5
  111.100 292079.5 25
  111.600 49505.0 4
  113.300 54455.5 5
  115.100 19802.0 2
  117.600 19802.0 2
  121.000 257426.0 22
  125.000 24752.5 2
  129.100 29703.0 3
  131.900 1356437.0 115
  138.100 237624.0 20
  139.300 613862.0 52
  142.200 59406.0 5
  146.000 688119.5 58
  157.000 544555.0 46
  174.200 11797041.5 999
//

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