MassBank Record: MSBNK-Keio_Univ-KO002797
ACCESSION: MSBNK-Keio_Univ-KO002797
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 161
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-1900000000-d1c80b7f731f8145882b
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
44.200 1009902.0 25
54.800 54455.5 1
56.800 24752.5 1
58.300 138614.0 3
59.100 69307.0 2
61.100 4400994.5 111
62.800 29703.0 1
68.200 34653.5 1
69.400 44554.5 1
72.100 871288.0 22
73.200 257426.0 6
73.800 39604.0 1
82.200 366337.0 9
82.900 74257.5 2
84.200 94059.5 2
84.600 34653.5 1
86.800 212871.5 5
88.100 24752.5 1
98.100 163366.5 4
98.900 74257.5 2
100.000 1301981.5 33
101.000 3292082.5 83
104.900 24752.5 1
115.300 2108913.0 53
115.900 64356.5 2
117.000 103960.5 3
126.100 272277.5 7
128.800 39604.0 1
141.200 108911.0 3
143.100 39648554.5 999
144.100 430693.5 11
161.200 1891091.0 48
//
system version 2.2.6-SNAPSHOT