MassBank Record: KO000345



 Bestatin; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000345
RECORD_TITLE: Bestatin; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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$LINK: PUBCHEM SID:3996
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 307 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-4900000000-80bf5a7068d032e0a86e PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 43.800 34653.5 12 55.200 39604.0 14 55.700 29703.0 11 57.000 183168.5 66 59.200 79208.0 28 67.000 29703.0 11 67.800 49505.0 18 73.800 69307.0 25 77.100 54455.5 20 78.900 267327.0 96 81.200 34653.5 12 82.000 128713.0 46 84.200 138614.0 50 85.300 74257.5 27 86.200 123762.5 44 91.100 316832.0 114 92.900 34653.5 12 96.600 59406.0 21 99.100 44554.5 16 103.500 34653.5 12 114.100 445545.0 160 114.900 74257.5 27 127.000 59406.0 21 130.100 2782181.0 999 131.000 153465.5 55 133.000 34653.5 12 137.000 74257.5 27 150.200 19802.0 7 //