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MassBank Record: KO002381

Deisopropylatrazine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO002381
RECORD_TITLE: Deisopropylatrazine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0gb9-9300000000-9bca42ba45b9dcd3595a
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  42.900 262376.5 123
  55.200 183168.5 86
  62.100 361386.5 169
  66.800 19802.0 9
  68.000 2138616.0 999
  69.000 59406.0 28
  69.400 24752.5 12
  71.100 376238.0 176
  73.700 29703.0 14
  76.800 79208.0 37
  79.200 797030.5 372
  81.000 49505.0 23
  83.200 19802.0 9
  91.100 54455.5 25
  93.000 34653.5 16
  95.300 49505.0 23
  95.700 381188.5 178
  97.300 14851.5 7
  104.000 1292080.5 604
  110.100 113861.5 53
  111.300 44554.5 21
  117.100 49505.0 23
  130.100 34653.5 16
  132.000 99010.0 46
  144.200 29703.0 14
  146.200 49505.0 23
//

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