MassBank Record: KO000342



 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: KO000342
RECORD_TITLE: Bestatin; LC-ESI-QQ; MS2; CE:20 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 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 307 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0109000000-de03d7e477e1751904d7 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 59.100 74257.5 2 86.100 49505.0 1 91.400 64356.5 2 93.200 84158.5 2 97.100 49505.0 1 101.000 34653.5 1 111.300 64356.5 2 114.000 608911.5 16 128.900 89109.0 2 130.100 3094062.5 84 130.500 336634.0 9 133.000 539604.5 15 140.700 133663.5 4 141.200 108911.0 3 144.100 1702972.0 46 148.300 94059.5 3 152.900 24752.5 1 158.000 49505.0 1 165.200 9901.0 1 170.000 99010.0 3 172.300 94059.5 3 173.300 118812.0 3 176.000 113861.5 3 177.200 19802.0 1 188.200 475248.0 13 193.500 54455.5 1 205.200 19802.0 1 210.100 19802.0 1 218.100 34653.5 1 230.500 480198.5 13 245.800 178218.0 5 246.500 301980.5 8 247.500 79208.0 2 252.200 44554.5 1 253.500 29703.0 1 261.300 44554.5 1 263.200 2282180.5 62 271.600 74257.5 2 278.000 9901.0 1 289.400 103960.5 3 307.400 37014888.5 999 //