ACCESSION: MSBNK-Keio_Univ-KO001214
RECORD_TITLE: Isoferulic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID I024

CH$NAME: Isoferulate
CH$NAME: Isoferulic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₀O₄
CH$EXACT_MASS: 194.05791
CH$SMILES: COc(c1)c(O)cc(C=CC(O)=O)c1
CH$IUPAC: InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
CH$LINK: CAS 537-73-5
CH$LINK: KEGG C10470
CH$LINK: NIKKAJI J6.365G
CH$LINK: PUBCHEM SID:12653
CH$LINK: INCHIKEY QURCVMIEKCOAJU-HWKANZROSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 193
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-3900000000-2e21dbcbb598dba64525
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  59.100 227723.0 241
  63.100 69307.0 73
  80.000 64356.5 68
  80.800 34653.5 37
  81.800 14851.5 16
  95.100 158416.0 167
  105.900 64356.5 68
  110.900 29703.0 31
  132.800 945545.5 999
  133.800 386139.0 408
  177.800 14851.5 16
//