MassBank Record: PR010120



 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: PR010120
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$LINK: CAS 24346-00-7
AC$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 2793.1 AC$CHROMATOGRAPHY: RETENTION_TIME 613.342 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C24H47N6O5SSi3 MS$FOCUSED_ION: DERIVATIVE_MASS 615.26364 MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00dr-9730000000-29571423722e2b772a09 PK$NUM_PEAK: 193 PK$PEAK: m/z int. rel.int. 60 7 7 61 181 181 62 7 7 63 8 8 64 1 1 65 4 4 66 4 4 67 4 4 69 8 8 70 9 9 71 8 8 72 16 16 73 999 999 74 96 96 75 78 78 76 6 6 77 9 9 78 1 1 79 5 5 80 1 1 81 8 8 82 3 3 83 4 4 84 30 30 85 24 24 86 7 7 87 19 19 88 2 2 89 5 5 90 1 1 91 3 3 92 2 2 93 2 2 94 1 1 95 3 3 96 2 2 97 9 9 98 4 4 99 23 23 100 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 9 9 110 3 3 111 21 21 112 3 3 113 6 6 114 2 2 115 14 14 116 11 11 117 9 9 118 2 2 119 7 7 120 2 2 121 2 2 122 1 1 123 4 4 124 2 2 125 3 3 126 2 2 127 11 11 128 1 1 129 58 58 130 8 8 131 15 15 132 3 3 133 21 21 134 3 3 135 6 6 136 3 3 137 4 4 138 7 7 139 2 2 140 2 2 141 5 5 142 15 15 143 23 23 144 3 3 145 5 5 146 1 1 147 73 73 148 12 12 149 14 14 150 3 3 151 3 3 152 1 1 153 3 3 154 1 1 155 2 2 156 2 2 157 6 6 158 2 2 159 2 2 160 1 1 161 2 2 162 5 5 163 3 3 164 6 6 165 32 32 166 7 7 167 2 2 168 1 1 169 123 123 170 18 18 171 12 12 172 2 2 173 6 6 174 2 2 175 176 176 176 32 32 177 19 19 178 4 4 179 3 3 180 8 8 181 3 3 182 1 1 185 1 1 187 1 1 188 246 246 189 41 41 190 25 25 191 10 10 192 95 95 193 15 15 194 4 4 201 3 3 202 1 1 203 1 1 204 7 7 205 3 3 206 22 22 207 35 35 208 61 61 209 13 13 210 3 3 215 2 2 216 1 1 217 17 17 218 5 5 219 4 4 220 5 5 221 1 1 230 2 2 231 2 2 232 1 1 234 4 4 235 4 4 236 327 327 237 56 56 238 16 16 239 2 2 243 5 5 244 2 2 245 26 26 246 6 6 247 3 3 248 1 1 258 2 2 259 2 2 260 1 1 262 2 2 264 7 7 265 2 2 266 1 1 278 4 4 279 3 3 280 11 11 281 3 3 282 1 1 289 3 3 290 1 1 291 1 1 292 1 1 306 5 5 307 1 1 308 1 1 322 2 2 334 3 3 335 1 1 338 3 3 376 2 2 466 2 2 497 2 2 498 9 9 499 4 4 500 2 2 513 2 2 //