MassBank Record: KZ000095



 Ciliatine; GC-EI-TOF; MS; 3 TMS; BP:174 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000095
RECORD_TITLE: Ciliatine; GC-EI-TOF; MS; 3 TMS; BP:174
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_05385_P000028

CH$NAME: 2-Aminoethylphosphonic acid CH$NAME: Ciliatine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C2H8NO3P CH$EXACT_MASS: 125.02418 CH$SMILES: NCCP(O)(O)=O CH$IUPAC: InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) CH$LINK: CAS 2041-14-7 CH$LINK: KEGG C03557 CH$LINK: INCHIKEY QQVDJLLNRSOCEL-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID10174362
AC$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: COLUMN_NAME DB-17MS AC$CHROMATOGRAPHY: RETENTION_INDEX 0.0000 AC$CHROMATOGRAPHY: RETENTION_TIME 823.963 sec
MS$FOCUSED_ION: BASE_PEAK 174 MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00dj-0922000000-cce918d3513acc54cfd9 PK$NUM_PEAK: 233 PK$PEAK: m/z int. rel.int. 83 3 3 84 4 4 85 15 15 86 229 229 87 29 29 88 11 11 89 4 4 90 1 1 91 2 2 97 1 1 98 7 7 99 7 7 100 133 133 101 22 22 102 17 17 103 13 13 104 3 3 105 8 8 106 2 2 107 7 7 109 1 1 112 2 2 113 16 16 114 214 214 115 69 69 116 35 35 117 33 33 118 9 9 119 30 30 120 6 6 121 28 28 122 3 3 123 3 3 124 1 1 125 1 1 126 1 1 127 1 1 128 3 3 129 14 14 130 260 260 131 105 105 132 58 58 133 164 164 134 30 30 135 149 149 136 20 20 137 16 16 138 2 2 139 1 1 140 1 1 141 1 1 142 6 6 143 6 6 144 6 6 145 8 8 146 97 97 147 202 202 148 41 41 149 29 29 150 5 5 151 11 11 152 2 2 153 1 1 154 1 1 156 8 8 157 3 3 158 11 11 159 3 3 160 12 12 161 3 3 162 2 2 163 6 6 164 2 2 165 11 11 166 2 2 167 4 4 168 1 1 169 1 1 170 6 6 171 5 5 172 519 519 173 110 110 174 999 999 175 204 204 176 91 91 177 24 24 178 7 7 179 13 13 180 4 4 181 19 19 182 7 7 183 3 3 184 1 1 185 1 1 186 3 3 187 19 19 188 35 35 189 20 20 190 14 14 191 48 48 192 31 31 193 42 42 194 15 15 195 48 48 196 9 9 197 5 5 198 1 1 199 1 1 200 1 1 201 1 1 202 1 1 203 4 4 204 8 8 205 13 13 206 11 11 207 124 124 208 43 43 209 119 119 210 26 26 211 34 34 212 6 6 213 2 2 218 1 1 219 1 1 220 3 3 221 7 7 222 4 4 223 7 7 224 7 7 225 70 70 226 18 18 227 7 7 228 2 2 232 1 1 234 3 3 235 1 1 236 9 9 237 25 25 238 6 6 239 6 6 240 2 2 241 1 1 246 1 1 247 1 1 248 2 2 250 2 2 251 3 3 252 3 3 253 3 3 254 1 1 255 2 2 256 1 1 257 1 1 264 1 1 265 1 1 266 8 8 267 11 11 268 5 5 269 5 5 270 2 2 272 1 1 274 1 1 275 1 1 276 1 1 278 1 1 279 1 1 280 2 2 281 5 5 282 17 17 283 23 23 284 12 12 285 4 4 286 1 1 292 1 1 293 1 1 294 11 11 295 5 5 296 6 6 297 108 108 298 304 304 299 103 103 300 46 46 301 12 12 302 3 3 303 1 1 304 1 1 306 1 1 307 1 1 308 6 6 309 6 6 310 99 99 311 35 35 312 116 116 313 52 52 314 21 21 315 6 6 316 2 2 322 1 1 323 1 1 324 9 9 325 19 19 326 9 9 327 4 4 328 1 1 338 1 1 339 9 9 340 164 164 341 55 55 342 26 26 343 6 6 344 1 1 366 1 1 367 1 1 368 5 5 369 3 3 370 1 1 371 1 1 381 1 1 382 12 12 383 8 8 384 4 4 385 1 1 395 1 1 396 8 8 397 57 57 398 302 302 399 165 165 400 106 106 401 38 38 402 12 12 403 3 3 411 1 1 412 3 3 //

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