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MassBank Record: KO002465

Bestatin; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO002465
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$LINK: PUBCHEM SID:3996
CH$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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 309
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-ec8afedc69e33c566eff
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  73.900 99010.0 3
  76.300 138614.0 5
  80.900 188119.0 6
  82.900 39604.0 1
  83.300 9901.0 1
  86.000 1232674.5 42
  88.200 198020.0 7
  90.800 133663.5 5
  92.800 39604.0 1
  102.800 188119.0 6
  105.200 79208.0 3
  106.100 59406.0 2
  115.400 103960.5 4
  116.000 148515.0 5
  117.100 79208.0 3
  120.300 29529732.5 999
  121.000 99010.0 3
  126.200 113861.5 4
  130.000 148515.0 5
  131.900 782179.0 26
  133.200 262376.5 9
  136.000 143564.5 5
  144.200 2009903.0 68
  150.000 529703.5 18
  165.200 59406.0 2
  172.300 252475.5 9
  179.000 24752.5 1
  186.300 34653.5 1
  190.100 84158.5 3
  196.300 232673.5 8
  196.700 24752.5 1
  200.400 49505.0 2
  218.100 59406.0 2
  218.700 54455.5 2
  228.400 108911.0 4
  246.400 54455.5 2
  263.500 99010.0 3
  274.300 14851.5 1
  309.600 188119.0 6
//

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