ACCESSION: MSBNK-Keio_Univ-KO002464
RECORD_TITLE: Bestatin; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-05fr-0904000000-3ed48ed0b6d304f99755
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  73.900 99010.0 5
  81.000 282178.5 13
  86.200 168317.0 8
  105.100 49505.0 2
  114.900 14851.5 1
  116.000 44554.5 2
  120.200 20891110.0 999
  121.200 99010.0 5
  123.000 19802.0 1
  129.200 34653.5 2
  129.900 79208.0 4
  132.100 410891.5 20
  135.800 54455.5 3
  144.300 787129.5 38
  150.300 287129.0 14
  150.600 34653.5 2
  164.900 39604.0 2
  172.400 371287.5 18
  173.400 29703.0 1
  174.300 54455.5 3
  179.000 34653.5 2
  190.300 1133664.5 54
  195.500 29703.0 1
  196.200 396040.0 19
  197.200 237624.0 11
  203.200 14851.5 1
  218.300 242574.5 12
  219.300 49505.0 2
  228.100 24752.5 1
  235.200 9901.0 1
  246.700 94059.5 4
  249.400 94059.5 4
  263.500 336634.0 16
  274.600 79208.0 4
  291.700 133663.5 6
  292.200 89109.0 4
  309.500 12896052.5 617
//