ACCESSION: MSBNK-Keio_Univ-KO002466
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

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

PK$SPLASH: splash10-00di-1900000000-11f5e8140232c0664613
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  55.400 9901.0 1
  60.100 44554.5 2
  63.200 19802.0 1
  68.900 69307.0 4
  69.300 44554.5 2
  73.100 19802.0 1
  74.100 153465.5 8
  76.100 118812.0 6
  80.800 79208.0 4
  82.800 54455.5 3
  86.000 1935645.5 98
  88.100 277228.0 14
  91.100 599010.5 30
  93.100 247525.0 13
  103.200 861387.0 44
  105.000 212871.5 11
  105.600 39604.0 2
  112.700 9901.0 1
  115.000 168317.0 9
  116.300 44554.5 2
  116.900 84158.5 4
  120.200 19678237.5 999
  121.200 39604.0 2
  124.100 49505.0 3
  126.100 19802.0 1
  129.000 74257.5 4
  129.700 54455.5 3
  131.900 232673.5 12
  133.200 435644.0 22
  136.000 34653.5 2
  144.200 420792.5 21
  150.200 232673.5 12
  171.200 44554.5 2
  200.100 24752.5 1
  218.300 19802.0 1
//