ACCESSION: MSBNK-RIKEN-PR010152
RECORD_TITLE: DL-threo-beta-Methylaspartic acid; GC-EI-TOF; MS; 3 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: DL-threo-beta-Methylaspartic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₉NO₄
CH$EXACT_MASS: 147.05316
CH$SMILES: OC(=O)C(C)C(N)C(O)=O
CH$IUPAC: InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)
CH$LINK: CAS 6667-60-3
CH$LINK: NIKKAJI J441.386E
CH$LINK: INCHIKEY LXRUAYBIUSUULX-UHFFFAOYSA-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$CHROMATOGRAPHY: RETENTION_INDEX 1531.6
AC$CHROMATOGRAPHY: RETENTION_TIME 412.735 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C14H33NO4Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 363.17174
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9420000000-ff7579a464059cb2f704
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
  60 24 24
  61 23 23
  62 3 3
  63 3 3
  66 9 9
  67 2 2
  69 3 3
  70 9 9
  71 6 6
  72 26 26
  73 999 999
  74 106 106
  75 139 139
  76 14 14
  77 47 47
  78 4 4
  79 7 7
  82 3 3
  83 3 3
  84 28 28
  85 13 13
  86 21 21
  87 6 6
  88 2 2
  89 3 3
  92 1 1
  96 1 1
  97 2 2
  98 13 13
  99 5 5
  100 123 123
  101 18 18
  102 10 10
  103 11 11
  104 1 1
  105 2 2
  110 1 1
  112 5 5
  113 3 3
  114 95 95
  115 18 18
  116 7 7
  117 17 17
  118 3 3
  119 4 4
  126 1 1
  128 37 37
  129 17 17
  130 31 31
  131 41 41
  132 15 15
  133 40 40
  134 6 6
  135 4 4
  142 8 8
  143 3 3
  144 2 2
  145 1 1
  146 4 4
  147 109 109
  148 18 18
  149 17 17
  150 2 2
  151 1 1
  156 6 6
  157 4 4
  158 4 4
  159 2 2
  160 1 1
  161 1 1
  163 10 10
  164 2 2
  165 1 1
  172 4 4
  173 1 1
  174 8 8
  175 2 2
  176 2 2
  177 2 2
  185 1 1
  186 2 2
  187 1 1
  188 3 3
  189 1 1
  190 3 3
  191 1 1
  202 32 32
  203 8 8
  204 6 6
  205 2 2
  214 2 2
  216 5 5
  217 1 1
  218 69 69
  219 15 15
  220 6 6
  221 3 3
  230 6 6
  231 1 1
  232 1 1
  245 1 1
  246 240 240
  247 54 54
  248 23 23
  249 3 3
  258 2 2
  259 1 1
  260 1 1
  292 3 3
  293 1 1
  320 6 6
  321 2 2
  322 1 1
  348 3 3
  349 1 1
//