ACCESSION: MSBNK-Kazusa-KZ000079
RECORD_TITLE: Urocanic acid; GC-EI-TOF; MS; 2 TMS; BP:147
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_01689_P000159

CH$NAME: Urocanic acid
CH$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: KEGG C00785
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 2267.1
AC$CHROMATOGRAPHY: RETENTION_TIME 1019.08 sec

MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-014m-1930000000-25b091170cc3ea73bcf7
PK$NUM_PEAK: 171
PK$PEAK: m/z int. rel.int.
  82 44 44
  83 56 56
  84 111 111
  85 48 48
  86 27 27
  87 20 20
  88 4 4
  89 20 20
  90 4 4
  91 11 11
  92 126 126
  93 110 110
  94 79 79
  95 62 62
  96 54 54
  97 30 30
  98 54 54
  99 25 25
  100 37 37
  101 15 15
  102 12 12
  103 26 26
  104 7 7
  105 21 21
  106 29 29
  107 27 27
  108 48 48
  109 46 46
  110 27 27
  111 30 30
  112 15 15
  113 12 12
  114 3 3
  115 12 12
  116 8 8
  117 20 20
  118 10 10
  119 18 18
  120 134 134
  121 104 104
  122 67 67
  123 35 35
  124 61 61
  125 22 22
  126 22 22
  127 7 7
  128 6 6
  129 6 6
  130 6 6
  131 49 49
  132 12 12
  133 36 36
  134 14 14
  135 202 202
  136 68 68
  137 37 37
  138 21 21
  139 50 50
  140 13 13
  141 7 7
  142 5 5
  143 7 7
  144 4 4
  145 2 2
  146 4 4
  147 999 999
  148 169 169
  149 111 111
  150 43 43
  151 168 168
  152 140 140
  153 41 41
  154 53 53
  155 16 16
  156 10 10
  157 6 6
  158 10 10
  159 3 3
  160 1 1
  161 3 3
  162 2 2
  163 37 37
  164 46 46
  165 497 497
  166 166 166
  167 60 60
  168 13 13
  169 6 6
  170 3 3
  171 4 4
  172 2 2
  173 5 5
  174 1 1
  175 2 2
  176 1 1
  177 9 9
  178 5 5
  179 35 35
  180 387 387
  181 64 64
  182 23 23
  183 19 19
  184 4 4
  185 2 2
  186 1 1
  191 11 11
  192 4 4
  193 720 720
  194 169 169
  195 84 84
  196 17 17
  197 7 7
  198 3 3
  199 2 2
  200 1 1
  201 1 1
  202 1 1
  205 2 2
  206 10 10
  207 12 12
  208 9 9
  209 8 8
  210 21 21
  211 7 7
  212 3 3
  213 4 4
  214 1 1
  215 1 1
  221 2 2
  222 2 2
  223 99 99
  224 27 27
  225 22 22
  226 11 11
  227 3 3
  228 1 1
  235 1 1
  236 3 3
  237 103 103
  238 37 37
  239 97 97
  240 27 27
  241 10 10
  242 2 2
  251 1 1
  252 2 2
  253 18 18
  254 14 14
  255 6 6
  256 2 2
  265 1 1
  266 15 15
  267 864 864
  268 211 211
  269 84 84
  270 13 13
  271 3 3
  272 1 1
  273 1 1
  274 1 1
  275 1 1
  276 1 1
  277 1 1
  278 1 1
  280 1 1
  281 41 41
  282 318 318
  283 79 79
  284 30 30
  285 5 5
  286 1 1
//