ACCESSION: MSBNK-RIKEN-PR010190
RECORD_TITLE: Mesaconic acid; GC-EI-TOF; MS; 2 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$NAME: Mesaconic acid
CH$NAME: Mesaconate
CH$NAME: Methylfumaric acid
CH$NAME: 2-Methylfumarate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₆O₄
CH$EXACT_MASS: 130.02661
CH$SMILES: OC(=O)C=C(C)C(O)=O
CH$IUPAC: InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
CH$LINK: CAS 498-24-8
CH$LINK: KEGG C01732
CH$LINK: NIKKAJI J6.107G
CH$LINK: PUBCHEM 4868
CH$LINK: INCHIKEY HNEGQIOMVPPMNR-NSCUHMNNSA-N
CH$LINK: COMPTOX DTXSID10883407

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$CHROMATOGRAPHY: RETENTION_INDEX 1389.3
AC$CHROMATOGRAPHY: RETENTION_TIME 373.617 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C11H22O4Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 274.10566
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9500000000-b21cd4d2b489173d2933
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  60 17 17
  61 48 48
  62 4 4
  63 3 3
  64 1 1
  65 3 3
  66 34 34
  67 145 145
  68 5 5
  69 12 12
  70 9 9
  71 14 14
  72 29 29
  73 999 999
  74 102 102
  75 313 313
  76 30 30
  77 36 36
  78 3 3
  79 8 8
  80 1 1
  81 7 7
  82 10 10
  83 42 42
  84 7 7
  85 10 10
  86 1 1
  87 6 6
  88 1 1
  89 5 5
  92 1 1
  93 1 1
  94 1 1
  95 7 7
  96 8 8
  97 117 117
  98 32 32
  99 26 26
  100 4 4
  101 4 4
  102 2 2
  103 8 8
  104 1 1
  105 3 3
  111 3 3
  112 22 22
  113 14 14
  114 2 2
  115 9 9
  116 2 2
  117 15 15
  118 2 2
  119 4 4
  122 29 29
  123 2 2
  125 4 4
  126 1 1
  127 9 9
  128 1 1
  129 2 2
  131 11 11
  132 3 3
  133 44 44
  134 6 6
  135 4 4
  140 8 8
  141 45 45
  142 10 10
  143 5 5
  144 1 1
  145 1 1
  147 429 429
  148 69 69
  149 50 50
  150 6 6
  151 2 2
  155 2 2
  156 12 12
  157 19 19
  158 3 3
  159 2 2
  163 3 3
  169 15 15
  170 2 2
  171 5 5
  172 1 1
  173 1 1
  184 244 244
  185 40 40
  186 12 12
  187 2 2
  199 2 2
  215 3 3
  229 1 1
  231 11 11
  232 3 3
  233 1 1
  258 1 1
  259 145 145
  260 31 31
  261 13 13
  262 2 2
  274 2 2
//