MassBank Record: KO002464



 Bestatin; LC-ESI-QQ; MS2; CE:20 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002464
RECORD_TITLE: Bestatin; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute 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$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 309 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05fr-0904000000-3ed48ed0b6d304f99755 PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 73.900 99010.0 5 81.000 282178.5 13 86.200 168317.0 8 105.100 49505.0 2 114.900 14851.5 1 116.000 44554.5 2 120.200 20891110.0 999 121.200 99010.0 5 123.000 19802.0 1 129.200 34653.5 2 129.900 79208.0 4 132.100 410891.5 20 135.800 54455.5 3 144.300 787129.5 38 150.300 287129.0 14 150.600 34653.5 2 164.900 39604.0 2 172.400 371287.5 18 173.400 29703.0 1 174.300 54455.5 3 179.000 34653.5 2 190.300 1133664.5 54 195.500 29703.0 1 196.200 396040.0 19 197.200 237624.0 11 203.200 14851.5 1 218.300 242574.5 12 219.300 49505.0 2 228.100 24752.5 1 235.200 9901.0 1 246.700 94059.5 4 249.400 94059.5 4 263.500 336634.0 16 274.600 79208.0 4 291.700 133663.5 6 292.200 89109.0 4 309.500 12896052.5 617 //