MassBank Record: PR010139



 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: PR010139
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$CHROMATOGRAPHY: RETENTION_INDEX 1975.8 AC$CHROMATOGRAPHY: RETENTION_TIME 472.036 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-9341000000-6dc8d392552b88bd4d8c PK$NUM_PEAK: 149 PK$PEAK: m/z int. rel.int. 60 4 4 61 12 12 62 3 3 63 9 9 64 1 1 65 1 1 66 1 1 67 1 1 69 1 1 70 4 4 71 4 4 72 14 14 73 999 999 74 87 87 75 104 104 76 11 11 77 29 29 78 3 3 79 12 12 81 1 1 83 8 8 84 2 2 85 3 3 87 3 3 88 10 10 89 26 26 90 2 2 91 6 6 92 1 1 93 2 2 95 1 1 99 1 1 101 2 2 102 7 7 103 11 11 104 2 2 105 9 9 106 1 1 107 3 3 109 3 3 113 1 1 115 24 24 116 8 8 117 28 28 118 3 3 119 8 8 121 2 2 127 2 2 128 5 5 129 8 8 130 1 1 131 17 17 132 2 2 133 22 22 134 2 2 135 20 20 136 3 3 137 6 6 139 1 1 141 2 2 142 1 1 143 4 4 144 1 1 145 6 6 146 1 1 147 30 30 148 6 6 149 7 7 150 1 1 151 1 1 159 2 2 160 11 11 161 12 12 162 2 2 163 16 16 164 3 3 165 2 2 173 3 3 174 1 1 175 16 16 176 3 3 177 4 4 178 1 1 179 9 9 180 1 1 181 1 1 185 1 1 187 1 1 188 1 1 189 7 7 190 9 9 191 90 90 192 26 26 193 8 8 194 1 1 195 1 1 201 1 1 203 9 9 204 3 3 205 6 6 206 1 1 207 2 2 209 1 1 216 1 1 217 3 3 218 4 4 219 491 491 220 87 87 221 27 27 222 3 3 223 4 4 224 1 1 231 2 2 233 12 12 234 3 3 235 1 1 247 2 2 249 37 37 250 9 9 251 3 3 263 1 1 265 2 2 267 6 6 268 1 1 277 1 1 278 1 1 279 1 1 280 3 3 291 3 3 292 3 3 293 15 15 294 3 3 295 1 1 305 1 1 306 1 1 307 19 19 308 6 6 309 2 2 323 1 1 380 2 2 381 30 30 382 14 14 383 6 6 384 1 1 395 10 10 396 102 102 397 39 39 398 18 18 399 4 4 //