ACCESSION: MSBNK-Keio_Univ-KO002796
RECORD_TITLE: Daminozide; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-03di-0900000000-398ed66ac41d4d8dd365
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  61.400 1084159.5 10
  63.000 29703.0 1
  71.000 84158.5 1
  74.900 29703.0 1
  83.000 79208.0 1
  85.400 29703.0 1
  87.200 34653.5 1
  97.100 44554.5 1
  98.200 19802.0 1
  101.000 435644.0 4
  101.700 34653.5 1
  105.000 59406.0 1
  107.000 59406.0 1
  108.200 24752.5 1
  115.100 153465.5 1
  116.300 24752.5 1
  125.100 49505.0 1
  126.200 123762.5 1
  129.300 396040.0 4
  143.300 29356465.0 275
  144.100 1866338.5 18
  161.200 106460502.5 999
//