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MassBank Record: KO002800

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

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

ACCESSION: KO002800
RECORD_TITLE: Daminozide; 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 D173

CH$NAME: Daminozide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12N2O3
CH$EXACT_MASS: 160.08479
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: KEGG C10996
CH$LINK: NIKKAJI J1.772H
CH$LINK: PUBCHEM SID:13179
CH$LINK: INCHIKEY NOQGZXFMHARMLW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9020370

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

PK$SPLASH: splash10-0006-9000000000-e158753673b0aecd9a2d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  39.100 24752.5 7
  42.000 74257.5 21
  42.800 49505.0 14
  44.100 3589112.5 999
  45.200 648515.5 181
  55.300 400990.5 112
  59.100 554456.0 154
  60.800 34653.5 10
  70.100 34653.5 10
  70.900 34653.5 10
  71.900 133663.5 37
  73.000 118812.0 33
  82.400 54455.5 15
  87.200 34653.5 10
//

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