ACCESSION: MSBNK-RIKEN-PR010222
RECORD_TITLE: Urocanic 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$NAME: Urocanic acid
CH$NAME: Urocanate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₆N₂O₂
CH$EXACT_MASS: 138.04293
CH$SMILES: C1=C(NC=N1)C=CC(=O)O
CH$IUPAC: InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
CH$LINK: CAS 104-98-3
CH$LINK: CHEBI 30817
CH$LINK: CHEMPDB URO
CH$LINK: KEGG C00785
CH$LINK: NIKKAJI J5.039C
CH$LINK: PUBCHEM 4043
CH$LINK: INCHIKEY LOIYMIARKYCTBW-OWOJBTEDSA-N
CH$LINK: COMPTOX DTXSID5041148

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$CHROMATOGRAPHY: RETENTION_INDEX 2006.7
AC$CHROMATOGRAPHY: RETENTION_TIME 516.375 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C12H22N2O2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 282.12198
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9410000000-b58e1b2cdd5c12a6ba24
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
  60 9 9
  61 14 14
  62 2 2
  63 3 3
  64 9 9
  65 23 23
  66 19 19
  67 12 12
  68 1 1
  69 4 4
  70 18 18
  71 10 10
  72 25 25
  73 999 999
  74 98 98
  75 106 106
  76 11 11
  77 26 26
  78 6 6
  79 30 30
  80 10 10
  81 48 48
  82 7 7
  83 10 10
  84 20 20
  85 8 8
  86 4 4
  87 3 3
  89 3 3
  90 1 1
  91 1 1
  92 19 19
  93 14 14
  94 11 11
  95 8 8
  96 8 8
  97 4 4
  98 8 8
  99 3 3
  100 5 5
  101 2 2
  102 2 2
  103 3 3
  104 1 1
  105 3 3
  106 4 4
  107 4 4
  108 7 7
  109 6 6
  110 3 3
  111 4 4
  112 2 2
  113 1 1
  115 1 1
  116 1 1
  117 3 3
  118 1 1
  119 2 2
  120 17 17
  121 11 11
  122 9 9
  123 5 5
  124 9 9
  125 3 3
  126 3 3
  127 1 1
  128 1 1
  129 1 1
  130 1 1
  131 7 7
  132 1 1
  133 5 5
  134 2 2
  135 31 31
  136 10 10
  137 5 5
  138 3 3
  139 7 7
  140 2 2
  141 1 1
  143 1 1
  147 136 136
  148 22 22
  149 15 15
  150 6 6
  151 23 23
  152 21 21
  153 5 5
  154 7 7
  155 2 2
  156 1 1
  157 1 1
  158 1 1
  163 5 5
  164 6 6
  165 71 71
  166 24 24
  167 8 8
  168 2 2
  169 1 1
  173 1 1
  177 1 1
  179 5 5
  180 55 55
  181 9 9
  182 3 3
  183 2 2
  191 1 1
  193 95 95
  194 22 22
  195 9 9
  196 2 2
  206 1 1
  207 1 1
  208 1 1
  209 1 1
  210 2 2
  211 1 1
  223 13 13
  224 3 3
  225 3 3
  226 1 1
  237 14 14
  238 5 5
  239 14 14
  240 3 3
  241 1 1
  253 3 3
  254 2 2
  255 1 1
  266 2 2
  267 124 124
  268 31 31
  269 12 12
  270 2 2
  281 5 5
  282 49 49
  283 12 12
  284 4 4
//