MassBank Record: KO009093



 Bestatin; LC-ESI-IT; MS3; m/z: 309/120; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO009093
RECORD_TITLE: Bestatin; LC-ESI-IT; MS3; m/z: 309/120; [M+H]+
DATE: 2011.12.05 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B018
COMMENT: [MS2] KO009090

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$LINK: PUBCHEM SID:3996 CH$LINK: INCHIKEY VGGGPCQERPFHOB-UHFFFAOYSA-N
AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS3 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.60
MS$FOCUSED_ION: PRECURSOR_M/Z 309/120 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0ukc-5900000000-51eb1dc42e5361446e6b PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 91.0 8.90 39 93.1 198.11 870 103.1 227.57 999 120.1 123.27 541 162.1 4.15 18 187.1 7.67 34 226.2 8.05 35 229.2 2.07 9 261.3 2.30 10 286.4 1.23 5 343.9 8.29 36 346.9 5.46 24 //