MassBank Record: MSBNK-Keio_Univ-KO002798
ACCESSION: MSBNK-Keio_Univ-KO002798
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 161
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9200000000-a52b49419afc8fadde56
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
44.100 4648519.5 999
44.900 2336636.0 502
54.300 49505.0 11
55.100 589109.5 127
56.400 29703.0 6
57.800 44554.5 10
58.200 207921.0 45
59.000 445545.0 96
61.100 2717824.5 584
69.900 74257.5 16
70.900 118812.0 26
71.800 1509902.5 324
73.100 1099011.0 236
82.000 579208.5 124
84.100 113861.5 24
85.200 64356.5 14
86.100 49505.0 11
87.300 712872.0 153
88.100 19802.0 4
90.700 9901.0 2
98.000 153465.5 33
98.700 94059.5 20
99.900 504951.0 109
100.900 950496.0 204
112.500 29703.0 6
115.100 965347.5 207
115.900 39604.0 9
126.400 74257.5 16
140.900 59406.0 13
142.900 1603962.0 345
160.900 9901.0 2
//