ACCESSION: MSBNK-Keio_Univ-KO001212
RECORD_TITLE: Isoferulic acid; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-003r-0900000000-9243255b49d91db03480
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.200 455446.0 46
  95.100 277228.0 28
  97.300 59406.0 6
  106.200 24752.5 2
  110.000 262376.5 26
  111.200 153465.5 15
  133.200 99010.0 10
  133.800 9990109.0 999
  148.900 143564.5 14
  149.400 49505.0 5
  153.100 19802.0 2
  178.300 7643572.0 764
  193.100 1272278.5 127
//