MassBank Record: MSBNK-Osaka_Univ-OUF00259
ACCESSION: MSBNK-Osaka_Univ-OUF00259
RECORD_TITLE: Gly-Gly; GC-EI-TOF; MS; n TMS; RT:699.131 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
CH$NAME: Glycyl-Glycine
CH$NAME: Gly-Gly
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H8N2O3
CH$EXACT_MASS: 132.05349
CH$SMILES: NCC(=O)NCC(O)=O
CH$IUPAC: InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)
CH$LINK: CAS
556-50-3
CH$LINK: CHEBI
17201 356445
CH$LINK: CHEMSPIDER
10690
CH$LINK: KEGG
C02037
CH$LINK: PUBCHEM
CID:11163
CH$LINK: INCHIKEY
YMAWOPBAYDPSLA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90862194
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1819.489
AC$CHROMATOGRAPHY: RETENTION_TIME 699.131 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-00di-1900000000-588aa5f9b282e25fb005
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
85 11 11
86 320 320
87 43 43
88 28 28
89 5 5
91 1 1
93 1 1
97 6 6
98 4 4
99 8 8
100 171 171
101 44 44
102 76 76
103 20 20
104 5 5
105 1 1
111 1 1
113 6 6
114 12 12
115 14 14
116 49 49
117 51 51
118 10 10
119 12 12
126 1 1
127 3 3
128 3 3
129 32 32
130 57 57
131 36 36
132 17 17
133 49 49
134 9 9
135 4 4
141 20 20
142 8 8
143 9 9
144 16 16
145 5 5
146 17 17
147 175 175
148 40 40
149 28 28
150 4 4
151 1 1
153 1 1
157 2 2
158 14 14
159 8 8
160 31 31
161 7 7
162 4 4
163 1 1
169 5 5
170 3 3
171 2 2
172 38 38
173 11 11
174 999 999
175 202 202
176 181 181
177 35 35
178 10 10
179 1 1
187 21 21
188 10 10
189 3 3
190 2 2
191 1 1
199 1 1
200 2 2
201 6 6
202 3 3
203 2 2
204 4 4
213 2 2
214 8 8
215 28 28
216 9 9
217 5 5
218 3 3
232 1 1
243 30 30
244 11 11
245 6 6
246 2 2
247 1 1
258 1 1
259 1 1
318 1 1
332 2 2
333 69 69
334 56 56
335 19 19
336 4 4
438 1 1
//
system version 2.2.8-SNAPSHOT