ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007240
RECORD_TITLE: 3-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-2-PROPENOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ENDO K, PHARMACEUTICAL INST., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: Sinapic acid
CH$NAME: 3,5-dimethoxy-4-hydroxycinnamic acid
CH$NAME: 3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₂O₅
CH$EXACT_MASS: 224.06847
CH$SMILES: COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O
CH$IUPAC: InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
CH$LINK: CAS 530-59-6
CH$LINK: CHEBI 15714
CH$LINK: CHEMSPIDER 553361
CH$LINK: COMPTOX DTXSID40862129
CH$LINK: INCHIKEY PCMORTLOPMLEFB-ONEGZZNKSA-N
CH$LINK: KAPPAVIEW KPC00975
CH$LINK: KEGG C00482
CH$LINK: KNAPSACK C00002776
CH$LINK: NIKKAJI J11.713G
CH$LINK: PUBCHEM CID:637775

AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-00di-4390000000-ce04c31c3e4023faa7ee
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  39 0.9 9
  41 3.4 34
  43 6 60
  44 0.17 2
  51 0.9 9
  55 3.8 38
  57 9.8 98
  60 0.17 2
  65 5.1 51
  67 0.9 9
  69 4.3 43
  70 0.26 3
  71 4.7 47
  76 0.9 9
  77 6 60
  78 0.09 1
  84 2.1 21
  85 3.4 34
  91 6 60
  93 0.26 3
  94 1.3 13
  95 1.3 13
  96 2.1 21
  97 0.43 4
  98 0.9 9
  105 1.3 13
  107 0.9 9
  109 0.26 3
  110 1.3 13
  111 2.6 26
  125 1.3 13
  133 1.3 13
  134 0.9 9
  135 0.43 4
  137 5.5 55
  147 1.3 13
  149 4.3 43
  153 0.13 1
  163 3 30
  165 5.5 55
  166 1.7 17
  177 0.13 1
  178 1.7 17
  179 1.7 17
  180 14.9 149
  181 0.64 6
  207 2.1 21
  209 14.9 149
  210 1.3 13
  223 0.21 2
  224 99.99 999
  225 11.9 119
  226 1.3 13
//