ACCESSION: MSBNK-Keio_Univ-KO009090
RECORD_TITLE: Bestatin; LC-ESI-IT; MS2; m/z: 309; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 309
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-0900000000-2ee5c0fb99b4e48e86b0
PK$ANNOTATION: m/z struct. num formula mass
  103.1 1 1 C8H7 103.05478
  120.1 1 1 C8H10N 120.08132
  144.1 0 1 C7H14NO2 144.10245
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  86.2 2668.78 2
  88.1 1925.15 1
  91.1 14717.80 9
  93.1 13905.02 9
  94.2 860.49 1
  98.1 469.16 1
  102.1 1059.79 1
  103.1 67321.28 42
  105.1 929.87 1
  110.2 732.24 1
  112.1 329.16 1
  114.2 328.54 1
  115.1 159.26 1
  117.1 5903.28 4
  118.0 4015.81 3
  119.2 1351.78 1
  120.1 1591053.61 999
  121.0 1724.62 1
  122.9 770.66 1
  125.3 238.64 1
  130.1 1608.80 1
  132.1 14001.79 9
  133.1 1554.47 1
  134.1 623.73 1
  138.7 95.34 1
  143.1 95.13 1
  144.1 55265.27 35
  150.1 3233.99 2
  160.2 704.92 1
  161.1 263.16 1
  163.1 108.79 1
  171.2 201.17 1
  172.1 20146.73 13
  173.1 809.33 1
  176.1 407.12 1
  179.1 431.85 1
  185.1 208.73 1
  187.1 495.81 1
  188.2 1223.31 1
  190.1 25916.79 16
  194.9 93.69 1
  196.1 48575.50 30
  206.0 64.47 1
  207.1 92.61 1
  218.2 297.04 1
  221.0 243.25 1
  222.0 377.74 1
  228.2 1316.01 1
  246.2 5575.43 4
  256.1 35.06 1
  263.2 30195.79 19
  274.1 3588.33 2
  277.2 859.70 1
  289.9 62.52 1
  291.2 35658.98 22
  292.2 6237.92 4
  307.1 86.24 1
  308.4 284.81 1
  309.2 131950.67 83
  311.2 90.65 1
//