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MassBank Record: KO000696

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: KO000696
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: 160.08479
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 159
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0007-9100000000-8e60125106efc39967d0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  42.200 7603968.0 999
  51.800 34653.5 5
  54.300 198020.0 26
  54.900 321782.5 42
  59.300 193069.5 25
  70.200 44554.5 6
  70.900 108911.0 14
  72.100 2267329.0 298
  87.000 34653.5 5
  97.200 3970301.0 522
  98.400 559406.5 73
  99.000 816832.5 107
  100.200 465347.0 61
  115.100 1069308.0 140
  141.000 465347.0 61
  159.200 39604.0 5
//

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