MassBank Record: KO009091

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Bestatin; LC-ESI-IT; MS3; m/z: 309/196; [M+H]+
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

ACCESSION: KO009091
RECORD_TITLE: Bestatin; LC-ESI-IT; MS3; m/z: 309/196; [M+H]+
DATE: 2011.12.05 (2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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 309/196 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-00di-0900000000-60555f7fc5f5632b3bef PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 91.1 16.66 16 103.1 4.83 5 105.0 7.00 7 115.1 27.24 26 116.1 7.50 7 117.1 13.08 12 120.1 1045.52 999 132.1 38.49 37 133.1 148.92 142 143.0 4.83 5 150.1 106.23 102 161.1 64.23 61 179.1 53.90 52 196.1 77.66 74 //