ACCESSION: MSBNK-RIKEN-PR010173
RECORD_TITLE: L-Aspartic 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$NAME: L-Aspartic acid
CH$NAME: L-Aspartate
CH$NAME: 2-Aminosuccinic acid
CH$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: CHEBI 17053
CH$LINK: CHEMPDB ASP
CH$LINK: KEGG C00049
CH$LINK: NIKKAJI J9.169C
CH$LINK: PUBCHEM 3351
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$CHROMATOGRAPHY: RETENTION_INDEX 1506.6
AC$CHROMATOGRAPHY: RETENTION_TIME 406.552 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C13H31NO4Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 349.15609
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9430000000-0cac9a97e698db1672b5
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  60 15 15
  61 21 21
  62 2 2
  63 2 2
  66 10 10
  67 2 2
  69 1 1
  70 38 38
  71 7 7
  72 32 32
  73 999 999
  74 112 112
  75 131 131
  76 12 12
  77 30 30
  78 2 2
  79 6 6
  82 1 1
  83 3 3
  84 8 8
  85 4 4
  86 10 10
  87 5 5
  88 3 3
  89 3 3
  91 1 1
  92 1 1
  93 1 1
  98 8 8
  99 6 6
  100 224 224
  101 30 30
  102 14 14
  103 14 14
  104 1 1
  105 2 2
  113 1 1
  114 4 4
  115 14 14
  116 8 8
  117 51 51
  118 6 6
  119 10 10
  120 1 1
  126 1 1
  128 6 6
  129 4 4
  130 22 22
  131 19 19
  132 15 15
  133 42 42
  134 8 8
  135 4 4
  142 13 13
  143 5 5
  144 6 6
  145 1 1
  146 3 3
  147 117 117
  148 20 20
  149 19 19
  150 3 3
  151 1 1
  158 2 2
  159 1 1
  160 3 3
  161 2 2
  163 11 11
  164 2 2
  165 1 1
  171 1 1
  172 6 6
  173 2 2
  174 10 10
  175 2 2
  176 2 2
  177 3 3
  184 1 1
  188 30 30
  189 7 7
  190 4 4
  191 2 2
  200 1 1
  202 31 31
  203 6 6
  204 9 9
  205 3 3
  206 1 1
  216 14 14
  217 3 3
  218 52 52
  219 10 10
  220 4 4
  221 2 2
  230 1 1
  231 1 1
  232 274 274
  233 58 58
  234 25 25
  235 4 4
  244 2 2
  245 2 2
  246 1 1
  292 3 3
  293 1 1
  306 6 6
  307 2 2
  308 1 1
  334 3 3
  335 1 1
  349 1 1
//