MassBank Record: MSBNK-Keio_Univ-KO000341
ACCESSION: MSBNK-Keio_Univ-KO000341
RECORD_TITLE: Bestatin; LC-ESI-QQ; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 307
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0009000000-8b4d101c091c8ec7358d
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
59.200 39604.0 1
129.100 118812.0 2
129.500 34653.5 1
132.600 39604.0 1
141.000 64356.5 1
150.800 59406.0 1
171.800 29703.0 1
172.400 14851.5 1
202.100 59406.0 1
207.900 24752.5 1
208.700 29703.0 1
225.400 123762.5 2
234.400 19802.0 1
245.900 39604.0 1
247.100 767327.5 12
260.900 49505.0 1
263.400 84158.5 1
270.900 29703.0 1
289.300 34653.5 1
307.400 62371349.5 999
//
system version 2.2.8-SNAPSHOT