MassBank Record: KZ000004



 Ciliatine; GC-EI-TOF; MS; 3 TMS; BP:398 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000004
RECORD_TITLE: Ciliatine; GC-EI-TOF; MS; 3 TMS; BP:398
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_01395_P000148

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$CHROMATOGRAPHY: RETENTION_INDEX 1777.6 AC$CHROMATOGRAPHY: RETENTION_TIME 830.513 sec
MS$FOCUSED_ION: BASE_PEAK 398 MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-006t-1924000000-019eec9c61c5bc5c61b9 PK$NUM_PEAK: 246 PK$PEAK: m/z int. rel.int. 82 2 2 83 7 7 84 22 22 85 27 27 86 328 328 87 48 48 88 17 17 89 13 13 90 3 3 91 8 8 92 5 5 93 4 4 95 2 2 96 5 5 97 4 4 98 12 12 99 11 11 100 211 211 101 35 35 102 30 30 103 30 30 104 8 8 105 21 21 106 4 4 107 13 13 108 1 1 109 2 2 110 1 1 111 1 1 112 3 3 113 26 26 114 217 217 115 89 89 116 42 42 117 42 42 118 11 11 119 43 43 120 8 8 121 44 44 122 4 4 123 4 4 124 1 1 125 1 1 126 1 1 127 1 1 128 3 3 129 17 17 130 265 265 131 118 118 132 60 60 133 189 189 134 36 36 135 191 191 136 25 25 137 20 20 138 2 2 139 1 1 140 1 1 141 1 1 142 6 6 143 6 6 144 6 6 145 8 8 146 127 127 147 199 199 148 39 39 149 30 30 150 5 5 151 18 18 152 2 2 153 2 2 154 1 1 156 6 6 157 3 3 158 11 11 159 3 3 160 11 11 161 4 4 162 3 3 163 11 11 164 3 3 165 18 18 166 3 3 167 6 6 168 1 1 169 1 1 170 6 6 171 4 4 172 430 430 173 80 80 174 709 709 175 127 127 176 54 54 177 22 22 178 8 8 179 15 15 180 5 5 181 33 33 182 7 7 183 3 3 184 1 1 185 1 1 186 2 2 187 11 11 188 25 25 189 18 18 190 13 13 191 57 57 192 39 39 193 47 47 194 18 18 195 51 51 196 10 10 197 5 5 198 1 1 201 1 1 202 1 1 203 4 4 204 7 7 205 12 12 206 11 11 207 122 122 208 48 48 209 132 132 210 30 30 211 34 34 212 5 5 213 2 2 217 1 1 218 1 1 219 1 1 220 3 3 221 8 8 222 5 5 223 7 7 224 9 9 225 74 74 226 16 16 227 7 7 228 1 1 232 1 1 234 2 2 235 2 2 236 12 12 237 22 22 238 7 7 239 5 5 240 1 1 241 1 1 246 1 1 247 1 1 248 2 2 249 1 1 250 3 3 251 3 3 252 4 4 253 3 3 254 3 3 255 2 2 256 1 1 260 1 1 262 1 1 263 1 1 264 2 2 265 3 3 266 16 16 267 11 11 268 5 5 269 4 4 270 2 2 271 1 1 272 1 1 273 1 1 274 1 1 275 1 1 276 1 1 277 1 1 278 2 2 279 1 1 280 2 2 281 7 7 282 23 23 283 22 22 284 10 10 285 4 4 286 1 1 292 1 1 293 2 2 294 10 10 295 4 4 296 8 8 297 93 93 298 162 162 299 57 57 300 23 23 301 6 6 302 2 2 303 1 1 304 1 1 305 1 1 306 1 1 307 1 1 308 5 5 309 13 13 310 88 88 311 32 32 312 60 60 313 26 26 314 10 10 315 3 3 316 1 1 322 1 1 323 1 1 324 7 7 325 12 12 326 10 10 327 4 4 328 1 1 338 1 1 339 15 15 340 72 72 341 33 33 342 14 14 343 4 4 344 1 1 367 1 1 368 3 3 369 3 3 370 1 1 371 1 1 381 1 1 382 7 7 383 4 4 384 2 2 395 3 3 396 21 21 397 132 132 398 999 999 399 345 345 400 177 177 401 44 44 402 12 12 403 2 2 411 1 1 412 2 2 413 1 1 //

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