MassBank Record: MSBNK-Kazusa-KZ000245
ACCESSION: MSBNK-Kazusa-KZ000245
RECORD_TITLE: Melibiose; GC-EI-TOF; MS; 8 TMS; BP:204
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01595_P000059
CH$NAME: Melibiose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C12H22O11
CH$EXACT_MASS: 342.11621
CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O2)[C@@H](O)[C@H](O)[C@@H](O)C(O)2)1
CH$IUPAC: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1
CH$LINK: CAS
585-99-9
CH$LINK: KEGG
C05402
CH$LINK: INCHIKEY
DLRVVLDZNNYCBX-ABXHMFFYSA-N
AC$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: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 2752.0
AC$CHROMATOGRAPHY: RETENTION_TIME 1145.86 sec
MS$FOCUSED_ION: BASE_PEAK 204
MS$FOCUSED_ION: DERIVATIVE_TYPE 8 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0udi-0941000000-58d4fa7d40972e66a89d
PK$NUM_PEAK: 267
PK$PEAK: m/z int. rel.int.
82 11 11
83 13 13
84 17 17
85 27 27
86 11 11
87 22 22
88 11 11
89 213 213
90 19 19
91 12 12
92 1 1
93 2 2
94 2 2
95 6 6
96 5 5
97 22 22
98 5 5
99 25 25
100 69 69
101 165 165
102 51 51
103 790 790
104 82 82
105 82 82
106 10 10
107 4 4
108 1 1
109 21 21
110 3 3
111 21 21
112 5 5
113 32 32
114 16 16
115 33 33
116 77 77
117 248 248
118 27 27
119 31 31
120 3 3
121 2 2
122 1 1
123 2 2
124 1 1
125 5 5
126 6 6
127 21 21
128 11 11
129 532 532
130 81 81
131 122 122
132 21 21
133 272 272
134 35 35
135 20 20
136 2 2
137 2 2
138 1 1
139 9 9
140 4 4
141 16 16
142 17 17
143 85 85
144 13 13
145 29 29
146 7 7
147 830 830
148 139 139
149 103 103
150 12 12
151 9 9
152 3 3
153 13 13
154 7 7
155 79 79
156 16 16
157 73 73
158 15 15
159 21 21
160 307 307
161 152 152
162 29 29
163 36 36
164 6 6
165 3 3
166 1 1
167 4 4
168 4 4
169 324 324
170 49 49
171 31 31
172 17 17
173 19 19
174 8 8
175 16 16
176 3 3
177 20 20
178 6 6
179 3 3
180 2 2
181 3 3
182 2 2
183 11 11
184 2 2
185 5 5
186 4 4
187 8 8
188 3 3
189 87 87
190 27 27
191 168 168
192 31 31
193 16 16
194 2 2
195 2 2
196 3 3
197 3 3
198 2 2
199 9 9
200 5 5
201 20 20
202 6 6
203 46 46
204 999 999
205 288 288
206 110 110
207 31 31
208 6 6
209 2 2
210 3 3
211 2 2
212 1 1
213 2 2
214 8 8
215 14 14
216 9 9
217 494 494
218 134 134
219 62 62
220 12 12
221 28 28
222 7 7
223 5 5
224 1 1
225 1 1
227 11 11
228 6 6
229 30 30
230 21 21
231 36 36
232 12 12
233 40 40
234 11 11
235 22 22
236 4 4
237 2 2
238 1 1
239 1 1
240 1 1
241 12 12
242 7 7
243 118 118
244 34 34
245 34 34
246 13 13
247 19 19
248 5 5
249 3 3
250 1 1
251 1 1
254 1 1
255 4 4
256 2 2
257 8 8
258 3 3
259 23 23
260 6 6
261 4 4
262 3 3
263 3 3
264 1 1
265 5 5
266 1 1
267 1 1
268 10 10
269 5 5
270 4 4
271 107 107
272 27 27
273 42 42
274 15 15
275 13 13
276 4 4
277 9 9
278 4 4
279 3 3
280 1 1
285 1 1
286 1 1
287 1 1
288 1 1
289 4 4
290 2 2
291 28 28
292 9 9
293 5 5
294 1 1
300 8 8
301 2 2
302 3 3
303 3 3
304 5 5
305 38 38
306 16 16
307 21 21
308 6 6
309 3 3
310 1 1
313 1 1
315 1 1
316 1 1
317 10 10
318 8 8
319 59 59
320 20 20
321 11 11
322 3 3
323 1 1
328 1 1
330 1 1
331 27 27
332 16 16
333 9 9
334 3 3
335 2 2
336 1 1
337 4 4
338 1 1
339 1 1
344 1 1
345 3 3
346 2 2
347 1 1
348 1 1
349 2 2
358 1 1
359 2 2
360 18 18
361 400 400
362 140 140
363 83 83
364 22 22
365 7 7
366 1 1
376 2 2
377 1 1
390 2 2
391 1 1
393 1 1
435 1 1
448 2 2
449 1 1
450 1 1
451 9 9
452 4 4
453 2 2
480 2 2
481 1 1
//
system version 2.2.6-SNAPSHOT
