MassBank Record: MSBNK-Keio_Univ-KO009103
ACCESSION: MSBNK-Keio_Univ-KO009103
RECORD_TITLE: Desthiobiotin; LC-ESI-IT; MS2; m/z: 215; [M+H]+
DATE: 2012.10.22 (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 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$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 215
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0002-0900000000-2f9eaf52d9aa20dfeb5d
PK$ANNOTATION: m/z struct. num formula mass
197.1 1 1 C10H17N2O2 197.129
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
77.2 42.31 1
80.2 96.59 1
89.2 1217.70 1
91.1 374.21 1
93.2 106.98 1
95.2 78.91 1
96.2 263.34 1
97.0 311.97 1
98.2 1235.57 1
99.1 558.91 1
109.1 434.36 1
111.1 3166.34 1
113.1 57.66 1
119.1 99.04 1
123.2 655.04 1
125.8 113.46 1
127.2 2607.94 1
136.2 2565.16 1
137.1 758.58 1
140.2 590.05 1
141.0 4182.39 2
142.0 932.60 1
144.1 105.03 1
151.0 571.41 1
153.0 652.68 1
154.1 3414.65 2
157.0 417.23 1
158.0 11072.01 5
159.0 2313.25 1
160.0 124.54 1
161.2 232.73 1
169.2 275.33 1
172.0 315.26 1
173.1 447.38 1
174.9 267.57 1
179.1 30141.75 13
183.1 522.59 1
196.1 375.58 1
197.1 2235626.38 999
197.9 613.16 1
198.9 629.25 1
201.1 376.53 1
215.2 8554.90 4
216.1 85.27 1
229.2 104.87 1
232.1 237.48 1
233.3 286.02 1
259.8 122.02 1
//
system version 2.2.6-SNAPSHOT