MassBank Record: PR010025



 S-Adenosyl-L-methionine; GC-EI-TOF; MS; 3 TMS; BP:73 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR010025
RECORD_TITLE: S-Adenosyl-L-methionine; GC-EI-TOF; MS; 3 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: S-Adenosyl-L-methionine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C15H22N6O5S CH$EXACT_MASS: 398.13724 CH$SMILES: [O-1]C(=O)C(N)CC[S+1](C)CC(O1)C(O)C(O)C1n(c3)c(n2)c(n3)c(N)nc2 CH$IUPAC: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1 CH$LINK: CAS 24346-00-7 CH$LINK: NIKKAJI J262.531H
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$CHROMATOGRAPHY: RETENTION_INDEX 2794.3 AC$CHROMATOGRAPHY: RETENTION_TIME 615.618 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C24H46N6O5SSi3 MS$FOCUSED_ION: DERIVATIVE_MASS 614.25582 MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00dr-9840000000-d09d61bc560316211f32 PK$NUM_PEAK: 202 PK$PEAK: m/z int. rel.int. 60 6 6 61 170 170 62 6 6 63 8 8 64 1 1 65 3 3 66 3 3 67 5 5 69 7 7 70 8 8 71 8 8 72 14 14 73 999 999 74 92 92 75 77 77 76 6 6 77 11 11 78 1 1 79 5 5 80 2 2 81 9 9 82 2 2 83 6 6 84 28 28 85 22 22 86 7 7 87 19 19 88 2 2 89 5 5 90 1 1 91 3 3 92 1 1 93 2 2 94 1 1 95 3 3 96 2 2 97 10 10 98 4 4 99 22 22 100 7 7 101 24 24 102 4 4 103 31 31 104 2 2 105 15 15 106 2 2 107 2 2 108 3 3 109 8 8 110 3 3 111 20 20 112 3 3 113 7 7 114 2 2 115 14 14 116 11 11 117 9 9 118 2 2 119 8 8 120 2 2 121 2 2 122 2 2 123 4 4 124 2 2 125 3 3 126 2 2 127 10 10 128 2 2 129 60 60 130 8 8 131 15 15 132 4 4 133 20 20 134 4 4 135 6 6 136 4 4 137 4 4 138 7 7 139 2 2 140 2 2 141 6 6 142 16 16 143 23 23 144 4 4 145 6 6 146 2 2 147 70 70 148 12 12 149 13 13 150 4 4 151 4 4 152 2 2 153 3 3 154 1 1 155 3 3 156 2 2 157 5 5 158 2 2 159 2 2 160 1 1 161 2 2 162 5 5 163 3 3 164 6 6 165 30 30 166 6 6 167 2 2 168 1 1 169 130 130 170 19 19 171 12 12 172 2 2 173 6 6 174 2 2 175 185 185 176 34 34 177 20 20 178 3 3 179 3 3 180 8 8 181 3 3 182 1 1 185 1 1 187 1 1 188 266 266 189 44 44 190 27 27 191 10 10 192 92 92 193 15 15 194 4 4 201 3 3 202 1 1 203 1 1 204 7 7 205 3 3 206 22 22 207 38 38 208 64 64 209 14 14 210 3 3 215 2 2 216 1 1 217 17 17 218 5 5 219 4 4 220 5 5 221 1 1 222 1 1 229 1 1 230 2 2 231 3 3 232 2 2 233 1 1 234 5 5 235 3 3 236 337 337 237 60 60 238 17 17 239 2 2 243 6 6 244 2 2 245 27 27 246 7 7 247 3 3 248 1 1 249 1 1 258 2 2 259 2 2 260 1 1 262 2 2 263 1 1 264 6 6 265 2 2 266 1 1 277 1 1 278 4 4 279 3 3 280 12 12 281 3 3 282 1 1 289 4 4 290 1 1 291 2 2 292 1 1 294 1 1 306 4 4 307 1 1 308 1 1 322 2 2 334 4 4 335 1 1 338 3 3 376 2 2 466 2 2 467 1 1 497 2 2 498 9 9 499 4 4 500 2 2 513 2 2 514 1 1 //