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MassBank Record: KO000345

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: KO000345
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 307
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-4900000000-80bf5a7068d032e0a86e
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  43.800 34653.5 12
  55.200 39604.0 14
  55.700 29703.0 11
  57.000 183168.5 66
  59.200 79208.0 28
  67.000 29703.0 11
  67.800 49505.0 18
  73.800 69307.0 25
  77.100 54455.5 20
  78.900 267327.0 96
  81.200 34653.5 12
  82.000 128713.0 46
  84.200 138614.0 50
  85.300 74257.5 27
  86.200 123762.5 44
  91.100 316832.0 114
  92.900 34653.5 12
  96.600 59406.0 21
  99.100 44554.5 16
  103.500 34653.5 12
  114.100 445545.0 160
  114.900 74257.5 27
  127.000 59406.0 21
  130.100 2782181.0 999
  131.000 153465.5 55
  133.000 34653.5 12
  137.000 74257.5 27
  150.200 19802.0 7
//

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