MassBank Record: MSBNK-Keio_Univ-KO002799
ACCESSION: MSBNK-Keio_Univ-KO002799
RECORD_TITLE: Daminozide; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 161
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9000000000-8ff6dfdc1f615dc4fd5e
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
42.100 64356.5 11
42.300 14851.5 3
44.200 5881194.0 999
45.100 1950497.0 331
54.000 94059.5 16
55.200 866337.5 147
55.900 64356.5 11
57.800 39604.0 7
58.300 123762.5 21
59.200 668317.5 114
61.000 698020.5 119
69.900 74257.5 13
70.800 34653.5 6
71.200 79208.0 13
72.000 653466.0 111
72.800 490099.5 83
82.200 94059.5 16
85.500 24752.5 4
87.200 247525.0 42
100.000 103960.5 18
100.300 84158.5 14
115.000 54455.5 9
//