MassBank Record: KO002463



 Bestatin; LC-ESI-QQ; MS2; CE:10 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002463
RECORD_TITLE: Bestatin; LC-ESI-QQ; MS2; CE:10 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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 309 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0009000000-58ae0dd149a05ccacd88 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 73.800 49505.0 1 75.000 24752.5 1 80.700 143564.5 3 98.900 39604.0 1 120.200 495050.0 11 121.300 89109.0 2 128.800 14851.5 1 136.300 138614.0 3 157.400 19802.0 1 162.400 14851.5 1 174.300 54455.5 1 175.100 29703.0 1 179.000 94059.5 2 187.300 59406.0 1 189.300 103960.5 2 191.300 44554.5 1 195.200 29703.0 1 197.300 336634.0 7 201.200 19802.0 1 203.500 29703.0 1 218.200 212871.5 5 219.300 64356.5 1 232.900 103960.5 2 236.700 24752.5 1 247.300 74257.5 2 249.200 198020.0 4 254.100 69307.0 2 256.300 44554.5 1 268.500 59406.0 1 271.100 89109.0 2 273.800 29703.0 1 277.600 34653.5 1 291.500 118812.0 3 292.300 79208.0 2 309.500 45975293.5 999 //