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MassBank Record: KO002380

Deisopropylatrazine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO002380
RECORD_TITLE: Deisopropylatrazine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0g02-9600000000-f17cf922e4445068820b
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  42.900 128713.0 53
  54.900 103960.5 43
  62.000 69307.0 29
  67.000 39604.0 16
  68.000 1341585.5 553
  69.300 475248.0 196
  71.100 747525.5 308
  73.100 14851.5 6
  77.100 163366.5 67
  78.900 1613863.0 665
  80.900 138614.0 57
  83.200 247525.0 102
  85.700 44554.5 18
  90.200 153465.5 63
  90.800 69307.0 29
  93.100 89109.0 37
  95.200 138614.0 57
  96.000 2212873.5 911
  97.100 168317.0 69
  99.300 19802.0 8
  104.100 2425745.0 999
  105.400 24752.5 10
  106.000 19802.0 8
  110.000 198020.0 82
  110.400 89109.0 37
  111.200 99010.0 41
  117.500 44554.5 18
  121.200 44554.5 18
  131.800 1004951.5 414
  138.100 207921.0 86
  139.100 64356.5 27
  145.200 44554.5 18
  146.100 465347.0 192
  157.300 39604.0 16
  158.400 39604.0 16
  171.600 19802.0 8
  174.300 693070.0 285
//

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