MassBank Record: MSBNK-Keio_Univ-KO000696
ACCESSION: MSBNK-Keio_Univ-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
//
system version 2.2.6-SNAPSHOT