MassBank Record: KZ000079



 Urocanic acid; GC-EI-TOF; MS; 2 TMS; BP:147 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000079
RECORD_TITLE: Urocanic acid; GC-EI-TOF; MS; 2 TMS; BP:147
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, 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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)