MassBank Record: KO009090



 Bestatin; LC-ESI-IT; MS2; m/z: 309; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO009090
RECORD_TITLE: Bestatin; LC-ESI-IT; MS2; m/z: 309; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70
MS$FOCUSED_ION: PRECURSOR_M/Z 309 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-00di-0900000000-2ee5c0fb99b4e48e86b0 PK$ANNOTATION: m/z struct. num formula mass 144.1 0 1 C7H14NO2 144.10245 120.1 1 1 C8H10N 120.08132 103.1 1 1 C8H7 103.05478 PK$NUM_PEAK: 60 PK$PEAK: m/z int. rel.int. 86.2 2668.78 2 88.1 1925.15 1 91.1 14717.80 9 93.1 13905.02 9 94.2 860.49 1 98.1 469.16 1 102.1 1059.79 1 103.1 67321.28 42 105.1 929.87 1 110.2 732.24 1 112.1 329.16 1 114.2 328.54 1 115.1 159.26 1 117.1 5903.28 4 118.0 4015.81 3 119.2 1351.78 1 120.1 1591053.61 999 121.0 1724.62 1 122.9 770.66 1 125.3 238.64 1 130.1 1608.80 1 132.1 14001.79 9 133.1 1554.47 1 134.1 623.73 1 138.7 95.34 1 143.1 95.13 1 144.1 55265.27 35 150.1 3233.99 2 160.2 704.92 1 161.1 263.16 1 163.1 108.79 1 171.2 201.17 1 172.1 20146.73 13 173.1 809.33 1 176.1 407.12 1 179.1 431.85 1 185.1 208.73 1 187.1 495.81 1 188.2 1223.31 1 190.1 25916.79 16 194.9 93.69 1 196.1 48575.50 30 206.0 64.47 1 207.1 92.61 1 218.2 297.04 1 221.0 243.25 1 222.0 377.74 1 228.2 1316.01 1 246.2 5575.43 4 256.1 35.06 1 263.2 30195.79 19 274.1 3588.33 2 277.2 859.70 1 289.9 62.52 1 291.2 35658.98 22 292.2 6237.92 4 307.1 86.24 1 308.4 284.81 1 309.2 131950.67 83 311.2 90.65 1 //