MassBank Record: KO002466



 Bestatin; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002466
RECORD_TITLE: Bestatin; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 309 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00di-1900000000-11f5e8140232c0664613 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 55.400 9901.0 1 60.100 44554.5 2 63.200 19802.0 1 68.900 69307.0 4 69.300 44554.5 2 73.100 19802.0 1 74.100 153465.5 8 76.100 118812.0 6 80.800 79208.0 4 82.800 54455.5 3 86.000 1935645.5 98 88.100 277228.0 14 91.100 599010.5 30 93.100 247525.0 13 103.200 861387.0 44 105.000 212871.5 11 105.600 39604.0 2 112.700 9901.0 1 115.000 168317.0 9 116.300 44554.5 2 116.900 84158.5 4 120.200 19678237.5 999 121.200 39604.0 2 124.100 49505.0 3 126.100 19802.0 1 129.000 74257.5 4 129.700 54455.5 3 131.900 232673.5 12 133.200 435644.0 22 136.000 34653.5 2 144.200 420792.5 21 150.200 232673.5 12 171.200 44554.5 2 200.100 24752.5 1 218.300 19802.0 1 //