MassBank Record: KO002798

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

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

ACCESSION: KO002798
RECORD_TITLE: Daminozide; 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 D173

CH$NAME: Daminozide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12N2O3
CH$EXACT_MASS: 160.0847899999999981446308083832263946533203125
CH$SMILES: CN(C)NC(=O)CCC(O)=O
CH$IUPAC: InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
CH$LINK: CAS 1596-84-5
CH$LINK: COMPTOX DTXSID9020370
CH$LINK: INCHIKEY NOQGZXFMHARMLW-UHFFFAOYSA-N
CH$LINK: KEGG C10996
CH$LINK: NIKKAJI J1.772H
CH$LINK: PUBCHEM SID:13179

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$FOCUSED_ION: PRECURSOR_M/Z 161
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9200000000-a52b49419afc8fadde56
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  44.100 4648519.5 999
  44.900 2336636.0 502
  54.300 49505.0 11
  55.100 589109.5 127
  56.400 29703.0 6
  57.800 44554.5 10
  58.200 207921.0 45
  59.000 445545.0 96
  61.100 2717824.5 584
  69.900 74257.5 16
  70.900 118812.0 26
  71.800 1509902.5 324
  73.100 1099011.0 236
  82.000 579208.5 124
  84.100 113861.5 24
  85.200 64356.5 14
  86.100 49505.0 11
  87.300 712872.0 153
  88.100 19802.0 4
  90.700 9901.0 2
  98.000 153465.5 33
  98.700 94059.5 20
  99.900 504951.0 109
  100.900 950496.0 204
  112.500 29703.0 6
  115.100 965347.5 207
  115.900 39604.0 9
  126.400 74257.5 16
  140.900 59406.0 13
  142.900 1603962.0 345
  160.900 9901.0 2
//