ACCESSION: MSBNK-Kazusa-KZ000088
RECORD_TITLE: DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP:246
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, 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
//