ACCESSION: MSBNK-Keio_Univ-KO001213
RECORD_TITLE: Isoferulic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-001i-0900000000-16e965c4e3fe3823386d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.000 326733.0 68
  78.600 24752.5 5
  95.000 163366.5 34
  96.600 44554.5 9
  106.100 267327.0 56
  110.100 173267.5 36
  111.500 113861.5 24
  118.900 19802.0 4
  122.600 19802.0 4
  128.700 24752.5 5
  133.000 910892.0 190
  134.000 4797034.5 999
  149.600 24752.5 5
  178.300 376238.0 78
//