ACCESSION: MSBNK-Kazusa-KZ000150
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_04850_P000046

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 1171.72 sec

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

PK$SPLASH: splash10-0f89-0950000000-f07e7f52b3c31fd119f5
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
  82 2 2
  83 7 7
  84 30 30
  85 14 14
  86 29 29
  87 13 13
  88 9 9
  89 8 8
  91 2 2
  93 1 1
  95 1 1
  96 4 4
  97 3 3
  98 39 39
  99 27 27
  100 914 914
  101 100 100
  102 47 47
  103 52 52
  104 5 5
  105 8 8
  106 1 1
  110 1 1
  111 1 1
  112 4 4
  113 8 8
  114 20 20
  115 59 59
  116 24 24
  117 191 191
  118 26 26
  119 40 40
  120 3 3
  121 4 4
  124 2 2
  125 1 1
  126 5 5
  128 24 24
  129 18 18
  130 70 70
  131 71 71
  132 54 54
  133 151 151
  134 30 30
  135 17 17
  136 4 4
  137 1 1
  140 4 4
  141 4 4
  142 61 61
  143 23 23
  144 23 23
  145 7 7
  146 13 13
  147 421 421
  148 85 85
  149 68 68
  150 12 12
  151 4 4
  152 1 1
  153 1 1
  154 2 2
  155 2 2
  156 3 3
  157 3 3
  158 12 12
  159 6 6
  161 8 8
  162 2 2
  163 52 52
  164 8 8
  165 4 4
  166 1 1
  167 1 1
  168 1 1
  169 1 1
  170 4 4
  171 7 7
  172 23 23
  173 9 9
  174 38 38
  175 8 8
  176 9 9
  177 12 12
  178 2 2
  179 1 1
  180 1 1
  181 1 1
  184 3 3
  185 1 1
  186 2 2
  187 1 1
  188 36 36
  189 20 20
  190 12 12
  191 6 6
  192 1 1
  193 1 1
  194 1 1
  199 1 1
  200 2 2
  201 3 3
  202 37 37
  203 13 13
  204 16 16
  205 8 8
  206 4 4
  207 2 2
  208 1 1
  209 1 1
  210 1 1
  212 1 1
  213 1 1
  214 3 3
  215 5 5
  216 57 57
  217 16 16
  218 240 240
  219 56 56
  220 25 25
  221 16 16
  222 5 5
  223 2 2
  228 1 1
  230 7 7
  231 10 10
  232 999 999
  233 155 155
  234 33 33
  235 3 3
  236 1 1
  244 7 7
  245 5 5
  246 3 3
  261 1 1
  262 3 3
  263 1 1
  264 1 1
  290 1 1
  291 3 3
  292 10 10
  293 5 5
  305 6 6
  306 12 12
  307 5 5
  308 1 1
  333 5 5
  335 1 1
  348 2 2
  349 2 2
//