MassBank Record: KO000344



 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: KO000344
RECORD_TITLE: Bestatin; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 307 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-2900000000-63467b20ed98bf7af075 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 42.200 39604.0 5 56.300 128713.0 17 57.100 316832.0 42 58.000 24752.5 3 59.200 153465.5 20 67.900 49505.0 7 73.600 54455.5 7 77.100 49505.0 7 79.300 222772.5 30 80.900 39604.0 5 82.200 123762.5 16 84.100 108911.0 14 85.400 44554.5 6 86.300 217822.0 29 88.100 14851.5 2 90.800 752476.0 100 92.900 49505.0 7 95.900 49505.0 7 97.200 158416.0 21 99.000 59406.0 8 103.400 69307.0 9 110.000 19802.0 3 112.800 34653.5 5 114.400 1356437.0 180 118.400 84158.5 11 126.700 54455.5 7 129.900 7524760.0 999 131.000 445545.0 59 133.200 351485.5 47 136.600 29703.0 4 142.500 94059.5 12 143.800 361386.5 48 148.100 79208.0 11 149.900 69307.0 9 153.100 99010.0 13 169.900 44554.5 6 170.400 69307.0 9 180.000 39604.0 5 194.600 19802.0 3 205.700 24752.5 3 //