MassBank Record: MSBNK-RIKEN-PR010178
ACCESSION: MSBNK-RIKEN-PR010178
RECORD_TITLE: N-Acetyl-D-glucosamine; GC-EI-TOF; MS; 4 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
CH$NAME: N-Acetyl-D-glucosamine
CH$NAME: GlcNAc
CH$NAME: N-Acetylchitosamine
CH$NAME: 2-Acetamido-2-deoxy-D-glucose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C8H15NO6
CH$EXACT_MASS: 221.08994
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)C(O)1
CH$IUPAC: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1
CH$LINK: CAS
7512-17-6
CH$LINK: CHEBI
17411
CH$LINK: KEGG
C00140
CH$LINK: NIKKAJI
J81.413J
CH$LINK: PUBCHEM 3440
CH$LINK: INCHIKEY
OVRNDRQMDRJTHS-RTRLPJTCSA-N
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_INDEX 2058.7
AC$CHROMATOGRAPHY: RETENTION_TIME 527.629 sec
MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C20H47NO6Si4
MS$FOCUSED_ION: DERIVATIVE_MASS 509.24804
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00di-9620000000-1fd16b8e8608db3ef657
PK$NUM_PEAK: 179
PK$PEAK: m/z int. rel.int.
60 6 6
61 7 7
62 1 1
63 1 1
65 1 1
66 7 7
67 3 3
68 1 1
69 1 1
70 6 6
71 4 4
72 17 17
73 999 999
74 90 90
75 74 74
76 6 6
77 17 17
78 2 2
79 10 10
80 2 2
81 3 3
82 6 6
83 12 12
84 5 5
85 4 4
86 5 5
87 4 4
88 3 3
89 45 45
90 4 4
91 2 2
92 1 1
94 1 1
95 2 2
96 3 3
97 2 2
98 2 2
99 5 5
100 14 14
101 18 18
102 9 9
103 74 74
104 7 7
105 8 8
106 1 1
109 1 1
110 1 1
111 2 2
112 3 3
113 9 9
114 10 10
115 6 6
116 19 19
117 74 74
118 8 8
119 6 6
120 1 1
125 1 1
126 2 2
127 5 5
128 4 4
129 77 77
130 13 13
131 19 19
132 4 4
133 34 34
134 5 5
135 3 3
137 1 1
139 1 1
140 1 1
141 3 3
142 4 4
143 9 9
144 6 6
145 2 2
146 1 1
147 190 190
148 30 30
149 19 19
150 2 2
151 1 1
152 1 1
153 1 1
154 2 2
155 3 3
156 6 6
157 49 49
158 10 10
159 43 43
160 6 6
161 3 3
162 1 1
163 4 4
167 1 1
168 2 2
169 5 5
170 3 3
171 8 8
172 3 3
173 8 8
174 2 2
175 2 2
177 1 1
181 1 1
182 1 1
183 2 2
184 1 1
185 2 2
186 3 3
187 1 1
188 1 1
189 11 11
190 4 4
191 13 13
192 2 2
193 1 1
195 1 1
196 1 1
199 1 1
201 53 53
202 22 22
203 6 6
204 19 19
205 118 118
206 24 24
207 12 12
208 2 2
210 1 1
213 4 4
214 2 2
215 1 1
216 2 2
217 25 25
218 6 6
219 2 2
220 1 1
221 3 3
222 1 1
227 1 1
228 1 1
229 16 16
230 8 8
231 4 4
232 1 1
242 1 1
243 5 5
244 3 3
245 2 2
246 3 3
247 1 1
257 1 1
258 2 2
259 1 1
274 3 3
275 1 1
277 2 2
278 1 1
284 1 1
285 2 2
286 1 1
291 3 3
292 1 1
303 2 2
305 2 2
307 1 1
315 9 9
316 2 2
317 1 1
318 3 3
319 81 81
320 25 25
321 12 12
322 2 2
489 1 1
594 1 1
595 3 3
596 2 2
597 1 1
//
system version 2.2.8-SNAPSHOT