MassBank Record: KO000343



 Bestatin; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000343
RECORD_TITLE: Bestatin; LC-ESI-QQ; MS2; CE:30 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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 307 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0901000000-1c5e2aa7cfdb77ff0a9b PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 56.000 158416.0 14 56.900 212871.5 19 58.800 94059.5 9 73.000 59406.0 5 74.000 113861.5 10 78.800 222772.5 20 82.100 39604.0 4 84.800 39604.0 4 85.700 29703.0 3 86.000 143564.5 13 87.700 14851.5 1 91.200 539604.5 49 92.700 94059.5 9 96.300 54455.5 5 97.100 138614.0 13 98.800 29703.0 3 101.100 39604.0 4 102.800 19802.0 2 110.800 54455.5 5 111.800 34653.5 3 114.300 2653468.0 240 115.200 163366.5 15 117.800 108911.0 10 119.200 14851.5 1 126.600 34653.5 3 127.300 99010.0 9 129.300 99010.0 9 130.000 11034664.5 999 131.100 376238.0 34 133.200 1579209.5 143 140.400 138614.0 13 141.900 54455.5 5 142.300 79208.0 7 144.200 2821785.0 255 148.200 415842.0 38 153.100 128713.0 12 154.900 34653.5 3 158.200 168317.0 15 170.300 188119.0 17 171.100 99010.0 9 172.400 19802.0 2 173.200 64356.5 6 176.300 123762.5 11 180.200 54455.5 5 187.300 19802.0 2 188.000 331683.5 30 193.100 198020.0 18 218.400 74257.5 7 227.900 9901.0 1 230.000 128713.0 12 245.300 183168.5 17 246.500 405941.0 37 261.300 54455.5 5 263.300 693070.0 63 271.400 99010.0 9 289.300 29703.0 3 307.400 2480200.5 225 //