MassBank Record: KO001215

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Isoferulic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO001215
RECORD_TITLE: Isoferulic acid; LC-ESI-QQ; MS2; CE:50 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$LINK: INCHIKEY QURCVMIEKCOAJU-HWKANZROSA-N
CH$LINK: KEGG C10470
CH$LINK: NIKKAJI J6.365G
CH$LINK: PUBCHEM SID:12653

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 50 V

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

PK$SPLASH: splash10-001i-2900000000-7a28000b74f8c4f5b27f
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.3 49505.0 106.0
  63.1 39604.0 85.0
  78.7 59406.0 128.0
  94.8 34653.5 74.0
  104.5 29703.0 64.0
  107.6 34653.5 74.0
  114.8 19802.0 43.0
  132.3 69307.0 149.0
  133.0 465347.0 999.0
//