MassBank Record: PR010140



 Caffeic acid; GC-EI-TOF; MS; 3 TMS; BP:73 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR010140
RECORD_TITLE: Caffeic acid; GC-EI-TOF; MS; 3 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$NAME: Caffeic acid CH$NAME: 3,4-Dihydroxycinnamic acid CH$NAME: Caffeate CH$NAME: cis-Caffeic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C9H8O4 CH$EXACT_MASS: 180.04226 CH$SMILES: OC(=O)C=Cc(c1)cc(O)c(O)c1 CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- CH$LINK: CAS 331-39-5 CH$LINK: CHEBI 17395 CH$LINK: KEGG C01481 CH$LINK: NIKKAJI J1.524E CH$LINK: PUBCHEM 4652
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$CHROMATOGRAPHY: RETENTION_INDEX 2133.4 AC$CHROMATOGRAPHY: RETENTION_TIME 502.132 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C18H32O4Si3 MS$FOCUSED_ION: DERIVATIVE_MASS 396.16084 MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00di-9351000000-50a6f144c73d7ab2794e PK$NUM_PEAK: 156 PK$PEAK: m/z int. rel.int. 60 3 3 61 9 9 62 3 3 63 8 8 64 1 1 65 1 1 66 2 2 67 1 1 70 4 4 71 3 3 72 14 14 73 999 999 74 74 74 75 90 90 76 9 9 77 24 24 78 3 3 79 11 11 81 1 1 83 7 7 84 1 1 85 2 2 88 9 9 89 25 25 90 2 2 91 5 5 92 1 1 93 2 2 95 1 1 99 1 1 101 2 2 102 6 6 103 10 10 104 3 3 105 8 8 106 1 1 107 3 3 109 3 3 113 1 1 115 25 25 116 7 7 117 28 28 118 3 3 119 7 7 120 1 1 121 3 3 127 2 2 128 4 4 129 8 8 130 2 2 131 17 17 132 3 3 133 20 20 134 3 3 135 18 18 136 3 3 137 6 6 138 1 1 139 1 1 141 2 2 142 1 1 143 3 3 144 1 1 145 6 6 146 1 1 147 30 30 148 7 7 149 6 6 150 1 1 151 1 1 157 1 1 159 3 3 160 10 10 161 11 11 162 2 2 163 14 14 164 3 3 165 2 2 171 1 1 173 3 3 174 1 1 175 15 15 176 3 3 177 4 4 178 1 1 179 7 7 180 1 1 181 1 1 185 1 1 187 1 1 188 1 1 189 8 8 190 8 8 191 82 82 192 23 23 193 8 8 194 1 1 195 2 2 201 1 1 203 9 9 204 3 3 205 6 6 206 2 2 207 2 2 209 1 1 216 1 1 217 3 3 218 4 4 219 471 471 220 84 84 221 27 27 222 3 3 223 4 4 224 1 1 231 1 1 233 12 12 234 3 3 235 1 1 247 2 2 248 1 1 249 35 35 250 9 9 251 4 4 263 2 2 264 1 1 265 2 2 266 1 1 267 6 6 268 1 1 277 1 1 278 1 1 279 2 2 280 4 4 281 1 1 291 3 3 292 4 4 293 17 17 294 5 5 295 2 2 306 1 1 307 19 19 308 7 7 309 2 2 323 1 1 337 1 1 380 2 2 381 37 37 382 15 15 383 7 7 384 1 1 395 10 10 396 110 110 397 41 41 398 19 19 399 4 4 400 1 1 //