ACCESSION: MSBNK-Kazusa-KZ000042
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_01551_P000135

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 1567.5
AC$CHROMATOGRAPHY: RETENTION_TIME 730.212 sec

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

PK$SPLASH: splash10-0f89-0960000000-5a6a6cb21e9fc0875f84
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  82 3 3
  83 4 4
  84 13 13
  85 9 9
  86 18 18
  87 8 8
  88 6 6
  89 6 6
  90 1 1
  91 2 2
  96 1 1
  97 1 1
  98 24 24
  99 20 20
  100 748 748
  101 88 88
  102 40 40
  103 33 33
  104 4 4
  105 6 6
  110 1 1
  112 2 2
  113 4 4
  114 13 13
  115 39 39
  116 21 21
  117 143 143
  118 19 19
  119 26 26
  120 3 3
  121 1 1
  126 2 2
  127 1 1
  128 18 18
  129 12 12
  130 63 63
  131 54 54
  132 40 40
  133 102 102
  134 21 21
  135 12 12
  136 2 2
  137 1 1
  140 2 2
  141 2 2
  142 45 45
  143 19 19
  144 19 19
  145 7 7
  146 14 14
  147 473 473
  148 85 85
  149 69 69
  150 9 9
  151 4 4
  152 1 1
  154 1 1
  155 1 1
  156 1 1
  157 2 2
  158 8 8
  159 5 5
  160 11 11
  161 5 5
  162 2 2
  163 29 29
  164 7 7
  165 3 3
  166 1 1
  170 2 2
  171 4 4
  172 18 18
  173 7 7
  174 27 27
  175 7 7
  176 6 6
  177 8 8
  178 2 2
  179 1 1
  184 2 2
  185 1 1
  186 2 2
  187 1 1
  188 94 94
  189 27 27
  190 17 17
  191 7 7
  192 2 2
  193 2 2
  200 3 3
  201 1 1
  202 94 94
  203 23 23
  204 28 28
  205 9 9
  206 4 4
  207 2 2
  208 1 1
  214 2 2
  215 2 2
  216 46 46
  217 12 12
  218 220 220
  219 47 47
  220 21 21
  221 9 9
  222 2 2
  223 1 1
  230 4 4
  231 4 4
  232 999 999
  233 226 226
  234 92 92
  235 17 17
  236 3 3
  244 8 8
  245 8 8
  246 5 5
  247 1 1
  259 1 1
  262 3 3
  263 1 1
  264 1 1
  292 18 18
  293 6 6
  294 3 3
  306 33 33
  307 14 14
  308 6 6
  309 1 1
  316 1 1
  334 16 16
  335 5 5
  336 2 2
  349 7 7
  350 2 2
  351 1 1
//