ACCESSION: MSBNK-Keio_Univ-KO000344
RECORD_TITLE: Bestatin; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-004i-2900000000-63467b20ed98bf7af075
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  42.200 39604.0 5
  56.300 128713.0 17
  57.100 316832.0 42
  58.000 24752.5 3
  59.200 153465.5 20
  67.900 49505.0 7
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  80.900 39604.0 5
  82.200 123762.5 16
  84.100 108911.0 14
  85.400 44554.5 6
  86.300 217822.0 29
  88.100 14851.5 2
  90.800 752476.0 100
  92.900 49505.0 7
  95.900 49505.0 7
  97.200 158416.0 21
  99.000 59406.0 8
  103.400 69307.0 9
  110.000 19802.0 3
  112.800 34653.5 5
  114.400 1356437.0 180
  118.400 84158.5 11
  126.700 54455.5 7
  129.900 7524760.0 999
  131.000 445545.0 59
  133.200 351485.5 47
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  143.800 361386.5 48
  148.100 79208.0 11
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  194.600 19802.0 3
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//