MassBank Record: MSBNK-Keio_Univ-KO001214
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
//