MassBank Record: KO002465



 Bestatin; LC-ESI-QQ; MS2; CE:30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002465
RECORD_TITLE: Bestatin; 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 B018

CH$NAME: Bestatin CH$NAME: Ubenimex CH$COMPOUND_CLASS: N/A CH$FORMULA: C16H24N2O4 CH$EXACT_MASS: 308.17361 CH$SMILES: CC(C)CC(C(O)=O)NC(=O)C(O)C(N)Cc(c1)cccc1 CH$IUPAC: InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22) CH$LINK: CAS 58970-76-6 CH$LINK: KEGG C00732 CH$LINK: NIKKAJI J12.831G CH$LINK: PUBCHEM SID:3996
AC$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$FOCUSED_ION: PRECURSOR_M/Z 309 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-0900000000-ec8afedc69e33c566eff PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 73.900 99010.0 3 76.300 138614.0 5 80.900 188119.0 6 82.900 39604.0 1 83.300 9901.0 1 86.000 1232674.5 42 88.200 198020.0 7 90.800 133663.5 5 92.800 39604.0 1 102.800 188119.0 6 105.200 79208.0 3 106.100 59406.0 2 115.400 103960.5 4 116.000 148515.0 5 117.100 79208.0 3 120.300 29529732.5 999 121.000 99010.0 3 126.200 113861.5 4 130.000 148515.0 5 131.900 782179.0 26 133.200 262376.5 9 136.000 143564.5 5 144.200 2009903.0 68 150.000 529703.5 18 165.200 59406.0 2 172.300 252475.5 9 179.000 24752.5 1 186.300 34653.5 1 190.100 84158.5 3 196.300 232673.5 8 196.700 24752.5 1 200.400 49505.0 2 218.100 59406.0 2 218.700 54455.5 2 228.400 108911.0 4 246.400 54455.5 2 263.500 99010.0 3 274.300 14851.5 1 309.600 188119.0 6 //