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MassBank Record: KO002797

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

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

ACCESSION: KO002797
RECORD_TITLE: Daminozide; 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 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 20 V

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

PK$SPLASH: splash10-0006-1900000000-d1c80b7f731f8145882b
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  44.200 1009902.0 25
  54.800 54455.5 1
  56.800 24752.5 1
  58.300 138614.0 3
  59.100 69307.0 2
  61.100 4400994.5 111
  62.800 29703.0 1
  68.200 34653.5 1
  69.400 44554.5 1
  72.100 871288.0 22
  73.200 257426.0 6
  73.800 39604.0 1
  82.200 366337.0 9
  82.900 74257.5 2
  84.200 94059.5 2
  84.600 34653.5 1
  86.800 212871.5 5
  88.100 24752.5 1
  98.100 163366.5 4
  98.900 74257.5 2
  100.000 1301981.5 33
  101.000 3292082.5 83
  104.900 24752.5 1
  115.300 2108913.0 53
  115.900 64356.5 2
  117.000 103960.5 3
  126.100 272277.5 7
  128.800 39604.0 1
  141.200 108911.0 3
  143.100 39648554.5 999
  144.100 430693.5 11
  161.200 1891091.0 48
//

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