MassBank Record: MSBNK-Keio_Univ-KO002732
ACCESSION: MSBNK-Keio_Univ-KO002732
RECORD_TITLE: Desthiobiotin; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D075
CH$NAME: Desthiobiotin
CH$NAME: Dethiobiotin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H18N2O3
CH$EXACT_MASS: 214.13174
CH$SMILES: OC(=O)CCCCCC(N1)C(C)NC(=O)1
CH$IUPAC: InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1
CH$LINK: CAS
533-48-2
CH$LINK: CHEBI
16691
CH$LINK: KEGG
C01909
CH$LINK: NIKKAJI
J9.406D
CH$LINK: PUBCHEM
SID:5017
CH$LINK: INCHIKEY
AUTOLBMXDDTRRT-JGVFFNPUSA-N
CH$LINK: COMPTOX
DTXSID50876136
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 215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-004i-9200000000-03c3baa9836a6b78a20b
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
58.200 94059.5 1
59.300 331683.5 5
63.200 54455.5 1
70.800 29703.0 1
76.200 65034718.5 999
80.800 29703.0 1
88.800 14851.5 1
94.700 24752.5 1
98.700 69307.0 1
99.500 24752.5 1
105.100 623763.0 10
109.100 74257.5 1
114.200 24752.5 1
118.700 19802.0 1
120.800 24752.5 1
123.100 801981.0 12
124.300 19802.0 1
132.600 24752.5 1
136.400 49505.0 1
137.200 89109.0 1
138.400 24752.5 1
140.000 415842.0 6
144.500 44554.5 1
150.300 14851.5 1
151.000 74257.5 1
170.100 19802.0 1
176.900 14851.5 1
179.400 316832.0 5
197.200 2876240.5 44
198.500 9574267.0 147
215.400 722773.0 11
//
system version 2.2.6-SNAPSHOT