MassBank Record: MSBNK-Keio_Univ-KO002800
ACCESSION: MSBNK-Keio_Univ-KO002800
RECORD_TITLE: Daminozide; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 161
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9000000000-e158753673b0aecd9a2d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
39.100 24752.5 7
42.000 74257.5 21
42.800 49505.0 14
44.100 3589112.5 999
45.200 648515.5 181
55.300 400990.5 112
59.100 554456.0 154
60.800 34653.5 10
70.100 34653.5 10
70.900 34653.5 10
71.900 133663.5 37
73.000 118812.0 33
82.400 54455.5 15
87.200 34653.5 10
//
system version 2.2.6-SNAPSHOT