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MassBank Record: KO002467

Bestatin; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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

ACCESSION: KO002467
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$LINK: PUBCHEM SID:3996
CH$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 50 V

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

PK$SPLASH: splash10-00di-2900000000-ce0bfd5690d7b82516dc
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  69.800 99010.0 15
  73.700 49505.0 7
  77.200 49505.0 7
  78.900 54455.5 8
  81.000 84158.5 12
  86.200 886139.5 131
  88.100 64356.5 10
  90.900 995050.5 148
  93.200 470297.5 70
  95.300 19802.0 3
  97.800 39604.0 6
  103.000 1905942.5 283
  104.900 232673.5 35
  114.900 183168.5 27
  117.300 74257.5 11
  118.100 54455.5 8
  120.200 6732680.0 999
  129.400 14851.5 2
  132.200 108911.0 16
  133.000 153465.5 23
  151.000 14851.5 2
//

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