MassBank Record: PR010005



 (-)-Shikimic acid; GC-EI-TOF; MS; 4 TMS; BP:73 
Mass Spectrum
Chemical Structure
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ACCESSION: PR010005
RECORD_TITLE: (-)-Shikimic acid; GC-EI-TOF; MS; 4 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$NAME: (-)-Shikimic acid CH$NAME: Shikimate CH$NAME: 3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid CH$NAME: Shikimic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C7H10O5 CH$EXACT_MASS: 174.05282 CH$SMILES: OC(=O)C(C1)=CC([H])(O)C([H])(O)C([H])(O)1 CH$IUPAC: InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 CH$LINK: CAS 138-59-0 CH$LINK: CHEBI 16119 CH$LINK: CHEMPDB SKM CH$LINK: KEGG C00493 CH$LINK: NIKKAJI J3.267K CH$LINK: PUBCHEM 3776
AC$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 1788.2 AC$CHROMATOGRAPHY: RETENTION_TIME 439.761 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C19H42O5Si4 MS$FOCUSED_ION: DERIVATIVE_MASS 462.21093 MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00di-9450000000-e6ca954dc1a9c1cc4285 PK$NUM_PEAK: 171 PK$PEAK: m/z int. rel.int. 60 3 3 61 8 8 62 1 1 63 1 1 65 11 11 66 10 10 67 3 3 70 2 2 71 3 3 72 11 11 73 999 999 74 87 87 75 82 82 76 7 7 77 21 21 78 3 3 79 5 5 80 1 1 81 4 4 83 4 4 84 1 1 85 3 3 87 3 3 88 1 1 89 2 2 91 10 10 92 3 3 93 14 14 94 3 3 95 5 5 96 3 3 97 3 3 98 1 1 99 3 3 101 10 10 102 1 1 103 22 22 104 2 2 105 11 11 106 1 1 107 2 2 108 1 1 109 5 5 111 6 6 112 1 1 113 2 2 115 4 4 116 8 8 117 8 8 118 1 1 119 7 7 120 1 1 121 6 6 122 1 1 123 4 4 124 1 1 125 4 4 126 1 1 127 1 1 129 6 6 130 1 1 131 21 21 132 3 3 133 58 58 134 8 8 135 8 8 136 1 1 137 2 2 139 3 3 140 1 1 141 12 12 142 2 2 143 3 3 145 1 1 147 238 238 148 36 36 149 26 26 150 3 3 151 11 11 152 2 2 153 3 3 154 1 1 155 2 2 156 1 1 157 1 1 159 1 1 161 1 1 163 2 2 164 1 1 165 4 4 166 3 3 167 12 12 168 2 2 169 4 4 177 4 4 179 2 2 180 6 6 181 9 9 182 3 3 183 2 2 189 31 31 190 7 7 191 17 17 192 3 3 193 13 13 194 2 2 195 7 7 196 1 1 197 1 1 204 491 491 205 100 100 206 45 45 207 8 8 208 1 1 209 2 2 210 1 1 211 1 1 215 1 1 217 3 3 221 8 8 222 2 2 223 4 4 224 1 1 225 2 2 229 1 1 239 9 9 240 3 3 241 3 3 243 6 6 244 1 1 253 2 2 254 27 27 255 38 38 256 11 11 257 4 4 258 3 3 265 4 4 266 1 1 267 9 9 268 2 2 269 2 2 281 2 2 282 17 17 283 10 10 284 3 3 285 1 1 305 2 2 312 2 2 313 1 1 329 1 1 331 6 6 332 2 2 333 1 1 342 1 1 343 1 1 344 1 1 346 1 1 355 2 2 356 5 5 357 18 18 358 6 6 359 3 3 371 1 1 372 18 18 373 6 6 374 3 3 447 4 4 448 1 1 462 7 7 463 3 3 464 1 1 //