MassBank Record: KO009092



 Bestatin; LC-ESI-IT; MS3; m/z: 309/144; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO009092
RECORD_TITLE: Bestatin; LC-ESI-IT; MS3; m/z: 309/144; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.40
MS$FOCUSED_ION: PRECURSOR_M/Z 309/144 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-000f-9700000000-b6aed32bade0fbc16233 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 55.2 9.46 8 69.2 5.69 5 76.1 471.75 393 81.2 9.08 8 86.1 297.16 248 87.3 5.77 5 88.1 703.05 586 99.1 5.77 5 114.8 5.08 4 126.1 1.69 1 143.1 2.31 2 144.1 1198.98 999 144.9 12.98 11 346.1 4.08 3 //