MassBank Record: MSBNK-Keio_Univ-KO001109
ACCESSION: MSBNK-Keio_Univ-KO001109
RECORD_TITLE: trans-4-Hydroxy-3-methoxycinnamate; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H074
CH$NAME: trans-4-Hydroxy-3-methoxycinnamate
CH$NAME: Ferulate
CH$NAME: 3-Methoxy-4-hydroxy-trans-cinnamate
CH$NAME: 4-Hydroxy-3-methoxycinnamic acid
CH$NAME: Ferulic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H10O4
CH$EXACT_MASS: 194.05791
CH$SMILES: COc(c1)c(O)ccc(C=CC(O)=O)1
CH$IUPAC: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
CH$LINK: CAS
1135-24-6
CH$LINK: CHEBI
17620
CH$LINK: KEGG
C01494
CH$LINK: NIKKAJI
J7.273G
CH$LINK: PUBCHEM
SID:4664
CH$LINK: INCHIKEY
KSEBMYQBYZTDHS-HWKANZROSA-N
CH$LINK: COMPTOX
DTXSID70892035
AC$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$SPLASH: splash10-001r-9700000000-18946fad05ffb1f78a7d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
42.100 34653.5 32
45.800 24752.5 23
59.000 292079.5 270
80.100 143564.5 133
89.100 1079209.0 999
92.200 69307.0 64
95.000 103960.5 96
97.100 480198.5 445
105.700 49505.0 46
106.000 118812.0 110
108.100 44554.5 41
117.000 108911.0 101
131.500 34653.5 32
133.000 722773.0 669
133.800 668317.5 619
//