MassBank Record: OUF00018



 2-Aminoadipic acid; GC-EI-TOF; MS; n TMS; RT:649.043 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00018
RECORD_TITLE: 2-Aminoadipic acid; GC-EI-TOF; MS; n TMS; RT:649.043 sec
DATE: 2016.01.19 (2010.05.20, 2013.04.24)
AUTHORS: Tsujimoto Yengineering department, Osaka Univ., Tsugawa Hengineering department, Osaka Univ., Bamba Tengineering department, Osaka Univ., Fukusaki Eengineering department, Osaka Univ., engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: 2-Aminoadipic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H11NO4 CH$EXACT_MASS: 161.06881 CH$SMILES: OC(=O)CCC[C@H](N)C(O)=O CH$IUPAC: InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 CH$LINK: CAS 1118-90-7 CH$LINK: CHEBI 17082 37023 CH$LINK: CHEMSPIDER 83182 CH$LINK: KEGG C00956 CH$LINK: PUBCHEM 92136 CH$LINK: INCHIKEY OYIFNHCXNCRBQI-BYPYZUCNSA-N
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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500 AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min) AC$CHROMATOGRAPHY: RETENTION_INDEX 1703.670 AC$CHROMATOGRAPHY: RETENTION_TIME 649.043 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-016r-0950000000-6a3eb107b74661e18925 PK$NUM_PEAK: 221 PK$PEAK: m/z int. rel.int. 85 67 67 86 56 56 87 61 61 88 33 33 89 57 57 90 3 3 91 8 8 92 2 2 93 3 3 96 38 38 97 16 16 98 187 187 99 57 57 100 449 449 101 53 53 102 51 51 103 340 340 104 82 82 105 59 59 106 20 20 107 1 1 108 41 41 109 16 16 110 6 6 111 5 5 112 23 23 113 31 31 114 53 53 115 262 262 116 109 109 117 276 276 118 51 51 119 26 26 120 6 6 121 5 5 124 3 3 126 16 16 127 10 10 128 679 679 129 781 781 130 186 186 131 223 223 132 85 85 133 257 257 134 71 71 135 40 40 136 11 11 137 4 4 138 9 9 139 4 4 140 4 4 141 14 14 142 45 45 143 16 16 144 19 19 145 34 34 146 23 23 147 561 561 148 203 203 149 185 185 150 35 35 151 9 9 152 8 8 153 8 8 154 86 86 155 27 27 156 41 41 157 36 36 158 26 26 159 19 19 160 9 9 161 12 12 163 41 41 164 6 6 165 6 6 166 1 1 167 2 2 168 14 14 169 8 8 170 122 122 171 32 32 172 59 59 173 22 22 174 45 45 175 26 26 176 11 11 177 1 1 178 12 12 181 9 9 182 31 31 183 6 6 184 3 3 185 8 8 186 8 8 187 2 2 188 47 47 189 182 182 190 60 60 191 89 89 192 23 23 193 17 17 194 2 2 195 7 7 197 5 5 198 6 6 200 9 9 201 6 6 202 35 35 203 82 82 204 83 83 205 209 209 206 106 106 207 61 61 208 13 13 212 2 2 213 8 8 216 20 20 217 999 999 218 413 413 219 187 187 220 56 56 221 42 42 222 2 2 223 10 10 224 1 1 226 8 8 228 22 22 229 5 5 230 16 16 231 3 3 232 6 6 233 1 1 234 10 10 235 1 1 236 2 2 237 4 4 238 5 5 239 1 1 240 1 1 241 10 10 242 15 15 243 28 28 244 194 194 245 53 53 246 29 29 247 12 12 248 2 2 249 1 1 252 5 5 253 2 2 254 1 1 256 2 2 257 1 1 259 11 11 260 847 847 261 213 213 262 86 86 263 17 17 264 5 5 265 4 4 266 8 8 270 3 3 272 74 74 273 20 20 274 8 8 275 3 3 277 20 20 278 17 17 279 1 1 280 3 3 284 2 2 286 4 4 287 3 3 288 18 18 290 6 6 291 29 29 292 2 2 293 8 8 294 2 2 303 4 4 305 15 15 306 19 19 307 4 4 308 15 15 309 15 15 310 8 8 318 12 12 320 13 13 321 17 17 322 15 15 323 3 3 324 1 1 325 1 1 331 3 3 334 17 17 336 6 6 362 39 39 363 19 19 364 10 10 365 6 6 366 2 2 368 4 4 376 2 2 377 14 14 378 9 9 379 4 4 381 2 2 389 1 1 397 3 3 398 2 2 407 3 3 409 5 5 411 2 2 413 1 1 421 1 1 423 2 2 425 3 3 426 4 4 446 1 1 491 1 1 498 1 1 //

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