ACCESSION: MSBNK-RIKEN-PR010196
RECORD_TITLE: Fusaric acid; GC-EI-TOF; MS; 1 TMS; BP:236
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$NAME: Fusaric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₃NO₂
CH$EXACT_MASS: 179.09463
CH$SMILES: CCCCc(c1)cnc(c1)C(O)=O
CH$IUPAC: InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)
CH$LINK: CAS 536-69-6
CH$LINK: KEGG C10146
CH$LINK: NIKKAJI J12.987I
CH$LINK: PUBCHEM 12332
CH$LINK: INCHIKEY DGMPVYSXXIOGJY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5023085

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$CHROMATOGRAPHY: RETENTION_INDEX 1745.5
AC$CHROMATOGRAPHY: RETENTION_TIME 462.355 sec

MS$FOCUSED_ION: BASE_PEAK 236
MS$FOCUSED_ION: DERIVATIVE_FORM C13H21NO2Si
MS$FOCUSED_ION: DERIVATIVE_MASS 251.13416
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-007c-9740000000-d6da1345d473ff3c0911
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
  60 23 23
  61 37 37
  62 29 29
  63 110 110
  64 177 177
  65 244 244
  66 43 43
  67 28 28
  68 1 1
  69 6 6
  70 15 15
  71 10 10
  72 37 37
  73 618 618
  74 74 74
  75 159 159
  76 43 43
  77 250 250
  78 124 124
  79 137 137
  80 28 28
  81 13 13
  82 6 6
  83 30 30
  84 26 26
  85 12 12
  86 9 9
  87 4 4
  88 4 4
  89 19 19
  90 23 23
  91 499 499
  92 192 192
  93 45 45
  94 14 14
  95 33 33
  96 12 12
  97 8 8
  98 3 3
  99 2 2
  100 3 3
  101 2 2
  102 15 15
  103 17 17
  104 110 110
  105 39 39
  106 108 108
  107 81 81
  108 17 17
  109 13 13
  110 9 9
  111 5 5
  112 1 1
  114 1 1
  115 14 14
  116 15 15
  117 26 26
  118 30 30
  119 125 125
  120 35 35
  121 17 17
  122 19 19
  123 8 8
  124 4 4
  125 1 1
  128 1 1
  129 1 1
  130 7 7
  131 3 3
  132 26 26
  133 9 9
  134 149 149
  135 42 42
  136 33 33
  137 8 8
  138 2 2
  139 1 1
  144 1 1
  145 1 1
  146 5 5
  147 3 3
  148 17 17
  149 323 323
  150 68 68
  151 17 17
  152 4 4
  153 1 1
  159 1 1
  160 4 4
  161 2 2
  162 47 47
  163 13 13
  164 17 17
  165 78 78
  166 18 18
  167 5 5
  168 1 1
  174 2 2
  175 1 1
  176 8 8
  177 2 2
  178 23 23
  179 18 18
  180 25 25
  181 201 201
  182 31 31
  183 9 9
  184 1 1
  190 2 2
  191 1 1
  192 98 98
  193 334 334
  194 117 117
  195 31 31
  196 6 6
  197 1 1
  204 1 1
  205 11 11
  206 73 73
  207 92 92
  208 79 79
  209 17 17
  210 5 5
  211 2 2
  212 1 1
  213 1 1
  214 1 1
  215 1 1
  217 1 1
  218 3 3
  219 1 1
  220 4 4
  221 2 2
  222 12 12
  223 48 48
  224 12 12
  225 3 3
  234 4 4
  235 9 9
  236 999 999
  237 189 189
  238 55 55
  239 6 6
  240 1 1
  250 7 7
  251 13 13
  252 2 2
  253 1 1
//