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MassBank Record: KO000695

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: KO000695
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

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

PK$SPLASH: splash10-0007-5900000000-48b1aa312878d1e22974
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  42.000 1574259.0 37
  54.000 153465.5 4
  55.100 301980.5 7
  58.900 366337.0 9
  61.200 24752.5 1
  71.000 425743.0 10
  72.100 4534658.0 107
  85.400 24752.5 1
  87.200 49505.0 1
  95.900 54455.5 1
  97.000 27960424.0 660
  98.100 2554458.0 60
  99.100 5465352.0 129
  100.100 3222775.5 76
  112.900 64356.5 2
  115.300 19143583.5 452
  116.000 59406.0 1
  131.200 34653.5 1
  140.400 282178.5 7
  141.100 42302022.5 999
  144.200 39604.0 1
  159.300 8163374.5 193
//

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