MassBank Record: JP000145



 SAFRAMYCIN-A; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //