ACCESSION: MSBNK-Kazusa-KZ000149
RECORD_TITLE: L-Aspartic acid; GC-EI-TOF; MS; 3 TMS; BP:100
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_P000045

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 1170.27 sec

MS$FOCUSED_ION: BASE_PEAK 100
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0f89-0950000000-51399a8446c394459765
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  82 8 8
  83 15 15
  84 53 53
  85 23 23
  86 47 47
  87 23 23
  88 13 13
  89 15 15
  90 3 3
  91 6 6
  92 2 2
  93 10 10
  94 1 1
  95 3 3
  96 2 2
  97 2 2
  98 32 32
  99 29 29
  100 999 999
  101 153 153
  102 80 80
  103 68 68
  104 10 10
  105 14 14
  106 1 1
  107 1 1
  110 4 4
  111 1 1
  112 2 2
  113 5 5
  114 16 16
  115 50 50
  116 39 39
  117 208 208
  118 30 30
  119 39 39
  120 5 5
  121 1 1
  124 2 2
  126 3 3
  127 2 2
  128 23 23
  129 17 17
  130 91 91
  131 78 78
  132 59 59
  133 152 152
  134 31 31
  135 20 20
  136 1 1
  140 1 1
  141 1 1
  142 32 32
  143 15 15
  144 17 17
  145 6 6
  146 15 15
  147 459 459
  148 93 93
  149 91 91
  150 10 10
  151 5 5
  154 2 2
  156 1 1
  157 2 2
  158 9 9
  159 6 6
  160 28 28
  161 9 9
  162 3 3
  163 58 58
  164 13 13
  165 6 6
  170 2 2
  171 3 3
  172 28 28
  173 9 9
  174 38 38
  175 10 10
  176 9 9
  177 8 8
  178 2 2
  179 1 1
  184 4 4
  186 1 1
  187 1 1
  188 186 186
  189 45 45
  190 25 25
  191 12 12
  192 3 3
  193 3 3
  200 4 4
  202 173 173
  203 30 30
  204 42 42
  205 13 13
  206 5 5
  207 3 3
  208 1 1
  214 1 1
  215 2 2
  216 54 54
  217 15 15
  218 174 174
  219 44 44
  220 25 25
  221 14 14
  222 2 2
  223 1 1
  230 9 9
  231 9 9
  232 963 963
  233 254 254
  234 153 153
  235 27 27
  236 5 5
  237 1 1
  238 1 1
  244 10 10
  245 12 12
  246 6 6
  247 2 2
  306 1 1
//