MassBank Record: KZ000088



 DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP:246 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000088
RECORD_TITLE: DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP:246
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_01728_P000130

CH$NAME: DL-threo-beta-Methylaspartic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H9NO4 CH$EXACT_MASS: 147.05316 CH$SMILES: OC(=O)[C@@H](C)[C@H](N)C(O)=O CH$IUPAC: InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1 CH$LINK: CAS 6667-60-3 CH$LINK: INCHIKEY LXRUAYBIUSUULX-HRFVKAFMSA-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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS AC$CHROMATOGRAPHY: RETENTION_INDEX 1581.7 AC$CHROMATOGRAPHY: RETENTION_TIME 737.512 sec
MS$FOCUSED_ION: BASE_PEAK 246 MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0f6t-1940000000-6087eccbbf1a990a5c2c PK$NUM_PEAK: 167 PK$PEAK: m/z int. rel.int. 82 28 28 83 28 28 84 272 272 85 102 102 86 148 148 87 32 32 88 4 4 89 16 16 90 5 5 91 7 7 92 10 10 93 51 51 94 9 9 95 22 22 96 10 10 97 17 17 98 79 79 99 56 56 100 653 653 101 85 85 102 34 34 103 90 90 104 9 9 105 15 15 106 1 1 107 2 2 108 2 2 110 6 6 111 4 4 112 59 59 113 26 26 114 521 521 115 79 79 116 33 33 117 82 82 118 14 14 119 25 25 120 1 1 121 3 3 122 1 1 124 4 4 125 4 4 126 4 4 127 12 12 128 239 239 129 131 131 130 188 188 131 234 234 132 72 72 133 152 152 134 19 19 135 12 12 136 2 2 140 7 7 142 44 44 143 53 53 144 11 11 145 7 7 146 29 29 147 566 566 148 57 57 149 65 65 150 9 9 151 3 3 154 2 2 156 40 40 157 21 21 158 28 28 159 11 11 160 7 7 161 4 4 162 2 2 163 51 51 164 9 9 165 2 2 166 1 1 167 1 1 168 7 7 169 2 2 170 2 2 171 1 1 172 28 28 173 9 9 174 46 46 175 4 4 176 10 10 177 8 8 184 8 8 185 8 8 186 16 16 187 3 3 188 22 22 189 4 4 190 23 23 191 5 5 192 4 4 193 3 3 195 1 1 196 1 1 198 4 4 199 3 3 200 5 5 201 4 4 202 167 167 203 39 39 204 13 13 205 4 4 206 1 1 207 3 3 211 1 1 213 1 1 214 14 14 215 3 3 216 24 24 217 9 9 218 364 364 219 42 42 220 15 15 221 12 12 222 4 4 223 2 2 224 1 1 225 1 1 226 1 1 227 1 1 228 1 1 229 3 3 230 45 45 231 11 11 232 9 9 236 1 1 238 2 2 243 1 1 244 3 3 245 36 36 246 999 999 247 135 135 252 1 1 257 1 1 258 13 13 259 11 11 260 8 8 263 1 1 264 1 1 265 1 1 274 1 1 275 1 1 276 2 2 277 2 2 290 1 1 291 3 3 292 12 12 293 2 2 296 1 1 304 3 3 307 1 1 319 8 8 320 33 33 321 1 1 323 1 1 330 1 1 347 2 2 348 5 5 349 2 2 362 1 1 363 3 3 365 1 1 //

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