MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000147
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000147
RECORD_TITLE: SAFRAMYCIN-B; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: FUKUSHIMA K, INST. FOR CHEMOBIODYNAMICS, CHIBA UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: SAFRAMYCIN-B
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C28H31N3O8
CH$EXACT_MASS: 537.21111
CH$SMILES: CC1=C(C(=O)C2=C(C1=O)C[C@@H]3CN4[C@H]([C@H]2N3C)CC5=C([C@@H]4CNC(=O)C(=O)C)C(=O)C(=C(C5=O)C)OC)OC
CH$IUPAC: InChI=1S/C28H31N3O8/c1-11-22(33)15-7-14-10-31-17(21(30(14)4)20(15)25(36)27(11)39-6)8-16-19(18(31)9-29-28(37)13(3)32)24(35)26(38-5)12(2)23(16)34/h14,17-18,21H,7-10H2,1-6H3,(H,29,37)/t14-,17+,18+,21-/m1/s1
CH$LINK: INCHIKEY
KOHPLTGVBZMVDW-BBTHKVSRSA-N
CH$LINK: COMPTOX
DTXSID40984577
AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-000i-5691300000-5e8c712d55b0fd18ad0f
PK$NUM_PEAK: 211
PK$PEAK: m/z int. rel.int.
32 4.12 41
40 3.22 32
43 11.69 117
51 1.94 19
53 1.8 18
54 1.11 11
55 5.95 60
57 49.02 490
63 1.5 15
66 1 10
67 3.95 40
69 7.04 70
70 3.98 40
71 24.69 247
72 5.73 57
76 1.03 10
77 3.59 36
79 3.92 39
80 3.06 31
81 21.21 212
82 2.86 29
83 7.82 78
84 5.54 55
85 22.49 225
86 1.55 16
88 2.33 23
90 2.36 24
91 7.26 73
92 1.5 15
93 2.67 27
94 4.84 48
96 5.51 55
97 11.97 120
99 13.22 132
106 4.28 43
107 2.25 23
108 10.67 107
109 2.22 22
110 1.97 20
111 8.65 87
112 5.23 52
113 9.79 98
118 4.87 49
119 3.42 34
120 2.31 23
121 5.03 50
122 2.86 29
123 12.11 121
124 3.56 36
125 7.04 70
126 7.51 75
127 8.1 81
132 4.06 41
133 3.31 33
135 8.07 81
136 7.79 78
137 14.11 141
138 4.59 46
139 4.14 41
140 7.82 78
141 2.28 23
142 4.73 47
145 1.05 11
147 1.8 18
148 3.73 37
149 4.54 45
150 1 10
153 2.72 27
154 4.7 47
155 13.83 138
159 2.86 29
160 3.17 32
161 3.36 34
162 2.75 28
163 6.87 69
166 3.31 33
167 4.14 41
169 1.64 16
172 1.5 15
173 1.53 15
174 3.09 31
175 6.34 63
176 8.93 89
177 4.48 45
178 6.15 62
179 1.53 15
180 2.97 30
182 5.65 57
183 5.54 55
186 7.9 79
187 4.23 42
188 4.2 42
189 7.4 74
190 12.61 126
191 9.07 91
192 4.59 46
193 3.17 32
196 3.61 36
198 1.55 16
202 6.9 69
203 11.24 112
204 17.04 170
205 8.18 82
206 6.93 69
207 4.73 47
208 1.08 11
209 2.5 25
210 3.81 38
211 28.78 288
212 2.95 30
215 2.36 24
216 6.48 65
217 3.75 38
218 38.05 381
219 21.13 211
220 54.03 540
221 9.24 92
222 4.87 49
223 3.95 40
224 4.2 42
226 1.33 13
230 1.36 14
231 2.22 22
232 5.51 55
234 44.65 447
235 19.79 198
236 15.22 152
237 2.25 23
238 1.3 13
239 2.06 21
240 1.78 18
246 2.19 22
247 1.61 16
250 4.28 43
252 3.2 32
253 6.12 61
254 2.5 25
258 1.11 11
259 7.21 72
260 6.09 61
261 1.58 16
262 9.6 96
263 4.03 40
265 1.69 17
266 4.98 50
267 3.34 33
268 2.56 26
269 2.25 23
270 1.67 17
273 1.83 18
274 2.06 21
276 6.62 66
280 2.81 28
281 2.42 24
282 1.55 16
288 1.44 14
290 3.53 35
292 1.19 12
293 1.61 16
294 2.44 24
295 2.36 24
296 2.72 27
298 1.28 13
299 1 10
302 1 10
304 1.16 12
306 1.39 14
308 2.33 23
309 2.44 24
310 7.54 75
319 11.35 114
320 1.25 13
322 3 30
324 6.9 69
325 1.39 14
330 1.22 12
331 1.25 13
338 13.89 139
339 2.17 22
350 1.16 12
351 1.16 12
352 3.2 32
353 1.67 17
354 5.59 56
355 1.75 18
366 4.42 44
367 1.69 17
372 1.67 17
380 3.84 38
381 1.78 18
386 2.31 23
394 2.08 21
400 1.92 19
405 1.61 16
408 1.28 13
410 3.59 36
411 1 10
431 1 10
437 99.99 999
438 32.96 330
439 6.45 65
440 1.33 13
443 1.25 13
453 6.95 70
454 1.11 11
493 1.36 14
505 1.16 12
537 33.04 330
538 7.54 75
553 1.44 14
555 1.3 13
//
system version 2.2.6-SNAPSHOT