MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000145
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000145
RECORD_TITLE: SAFRAMYCIN-A; 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$NAME: SAFRAMYCIN-A
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C29H30N4O8
CH$EXACT_MASS: 562.20636
CH$SMILES: O=C(C(C)=O)NCC(N52)(c(c1=O)c(CC2(C(c34)(N(C)C(C5([H])C#N)([H])Cc3c(c(c(OC)c4=O)C)=O)[H])[H])c(c(c(OC)1)C)=O)[H]
CH$IUPAC: InChI=1S/C29H30N4O8/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(32(22)4)18(9-30)33(17)19(10-31-29(39)13(3)34)20(14)25(37)27(11)40-5/h16-19,22H,7-8,10H2,1-6H3,(H,31,39)/t16?,17-,18-,19-,22?/m0/s1
CH$LINK: INCHIKEY
JNEGMBHBUAJRSX-KRPZRDOVSA-N
AC$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: splash10-0097-9340000000-eb43a27ba6d47e203212
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
14 1.75 18
15 9.46 95
16 15.21 152
19 17.13 171
20 10.52 105
25 1.06 11
26 6.75 68
27 51.19 512
28 70.29 703
29 15.66 157
30 5.44 54
31 22.08 221
32 13.22 132
35 1.01 10
36 10.11 101
38 1.79 18
39 11.91 119
40 3.08 31
41 37.07 371
42 9.76 98
43 14.67 147
44 78.6 786
45 11.2 112
46 7.86 79
50 6.16 62
51 5.75 58
52 2.3 23
53 4.97 50
54 4.14 41
55 20.18 202
56 17.85 179
57 10.93 109
58 4.1 41
59 7.73 77
60 3.52 35
63 4.82 48
64 1.49 15
65 7.77 78
67 6.02 60
68 4.16 42
69 6.91 69
70 3.43 34
71 3.81 38
72 2.09 21
73 4.56 46
74 3.76 38
75 2.05 21
76 5.65 57
77 8.82 88
78 4.49 45
79 7.14 71
80 1.41 14
81 4.92 49
82 2.9 29
83 6.01 60
84 2.21 22
87 5.8 58
89 3.67 37
90 3.43 34
91 5.77 58
92 3.22 32
93 5.72 57
94 2.78 28
95 4.24 42
98 2.43 24
99 2.79 28
100 1.93 19
101 5.29 53
102 3.33 33
103 3.79 38
104 8.14 81
105 7.95 80
106 2.26 23
107 2.94 29
109 1.79 18
110 1.61 16
115 3.48 35
116 3.69 37
117 7.52 75
118 2.71 27
119 2.39 24
120 1.08 11
121 3.23 32
122 1.68 17
123 1.13 11
128 2.09 21
129 4.16 42
130 2.99 30
131 8.23 82
132 3.53 35
133 1.28 13
143 2.3 23
144 3.66 37
145 3.28 33
146 2.49 25
147 3.2 32
148 1.54 15
149 99.99 999
150 9.27 93
153 1.25 13
156 2.92 29
157 2.6 26
158 2.09 21
159 2.53 25
160 4.22 42
161 2.71 27
162 1.19 12
163 2.27 23
167 1.19 12
171 1.53 15
172 1.75 18
173 2.52 25
174 2.35 24
175 2.24 22
176 7.5 75
177 1.19 12
181 1.86 19
185 2.26 23
186 4.62 46
187 2.64 26
188 4.38 44
189 2.55 26
190 5.65 57
191 1.66 17
192 2 20
199 1.77 18
200 3.3 33
201 4.8 48
202 3.13 31
203 9.82 98
204 13.5 135
205 15.02 150
206 4.32 43
213 1.66 17
214 1.74 17
215 3.97 40
216 7.82 78
218 28.01 280
219 9.4 94
220 89.94 899
221 17.83 178
222 2.03 20
223 8.62 86
227 1.46 15
228 1.41 14
229 4.72 47
230 1.41 14
242 5.58 56
243 50.92 509
244 13.07 131
245 6.35 64
259 11.83 118
260 9.64 96
278 3.86 39
343 1.06 11
460 2.16 22
462 11.27 113
463 4.75 48
464 7.53 75
465 1.69 17
562 1.4 14
//
system version 2.2.8-SNAPSHOT