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
//