ACCESSION: MSBNK-Kazusa-KZ000151
RECORD_TITLE: L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP:232
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_05047_P000036

CH$NAME: L-Aspartic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₇NO₄
CH$EXACT_MASS: 133.03751
CH$SMILES: OC(=O)CC(N)C(O)=O
CH$IUPAC: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
CH$LINK: CAS 56-84-8
CH$LINK: KEGG C00049
CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID7022621

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 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 730.162 sec

MS$FOCUSED_ION: BASE_PEAK 232
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0f89-0950000000-9e175dfa17a8b17a72d2
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  82 5 5
  83 10 10
  84 41 41
  85 17 17
  86 40 40
  87 16 16
  88 10 10
  89 11 11
  90 2 2
  91 4 4
  92 3 3
  93 24 24
  94 2 2
  95 9 9
  96 3 3
  97 3 3
  98 32 32
  99 27 27
  100 789 789
  101 110 110
  102 46 46
  103 55 55
  104 6 6
  105 9 9
  106 1 1
  108 1 1
  110 2 2
  111 1 1
  112 3 3
  113 6 6
  114 15 15
  115 46 46
  116 28 28
  117 160 160
  118 19 19
  119 29 29
  120 3 3
  121 2 2
  124 1 1
  126 5 5
  127 2 2
  128 20 20
  129 17 17
  130 68 68
  131 59 59
  132 45 45
  133 133 133
  134 21 21
  135 12 12
  136 1 1
  140 3 3
  141 2 2
  142 42 42
  143 15 15
  144 16 16
  145 5 5
  146 14 14
  147 398 398
  148 62 62
  149 58 58
  150 7 7
  151 3 3
  152 1 1
  154 3 3
  155 1 1
  156 2 2
  157 2 2
  158 9 9
  159 6 6
  160 14 14
  161 6 6
  162 2 2
  163 42 42
  164 7 7
  165 3 3
  168 1 1
  169 1 1
  170 4 4
  171 5 5
  172 23 23
  173 7 7
  174 39 39
  175 8 8
  176 7 7
  177 8 8
  178 1 1
  179 1 1
  184 3 3
  185 1 1
  186 2 2
  187 1 1
  188 111 111
  189 23 23
  190 12 12
  191 7 7
  192 1 1
  193 1 1
  200 3 3
  201 1 1
  202 89 89
  203 14 14
  204 22 22
  205 8 8
  206 3 3
  207 2 2
  208 1 1
  214 2 2
  215 3 3
  216 49 49
  217 11 11
  218 175 175
  219 34 34
  220 15 15
  221 11 11
  222 2 2
  223 1 1
  230 8 8
  231 8 8
  232 999 999
  233 150 150
  234 70 70
  235 8 8
  236 1 1
  244 8 8
  245 11 11
  246 5 5
  247 1 1
  262 1 1
  291 1 1
  292 3 3
  293 1 1
  305 1 1
  306 8 8
  307 1 1
  333 1 1
  334 1 1
  349 1 1
//