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MassBank Record: KO002799

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

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

ACCESSION: KO002799
RECORD_TITLE: Daminozide; 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 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 40 V

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

PK$SPLASH: splash10-0006-9000000000-8ff6dfdc1f615dc4fd5e
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  42.100 64356.5 11
  42.300 14851.5 3
  44.200 5881194.0 999
  45.100 1950497.0 331
  54.000 94059.5 16
  55.200 866337.5 147
  55.900 64356.5 11
  57.800 39604.0 7
  58.300 123762.5 21
  59.200 668317.5 114
  61.000 698020.5 119
  69.900 74257.5 13
  70.800 34653.5 6
  71.200 79208.0 13
  72.000 653466.0 111
  72.800 490099.5 83
  82.200 94059.5 16
  85.500 24752.5 4
  87.200 247525.0 42
  100.000 103960.5 18
  100.300 84158.5 14
  115.000 54455.5 9
//

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