MassBank Record: MSBNK-RIKEN_ReSpect-PT100060
ACCESSION: MSBNK-RIKEN_ReSpect-PT100060
RECORD_TITLE: 4-Hydroxy-3-methoxycinnamaldehyde, Coniferaldehyde, Coniferyl aldehyde, Ferulaldehyde, (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal; LC-ESI-QTOF; MS2
DATE: 2008.07.24
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: 4-Hydroxy-3-methoxycinnamaldehyde
CH$NAME: Coniferaldehyde
CH$NAME: Coniferyl aldehyde
CH$NAME: Ferulaldehyde
CH$NAME: (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Coniferyl aldehyde
CH$FORMULA: C10H10O3
CH$EXACT_MASS: 178.187
CH$SMILES: COC1=C(C=CC(=C1)C=CC=O)O
CH$IUPAC: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3
CH$LINK: CAS
458-36-6
CH$LINK: INCHIKEY
DKZBBWMURDFHNE-UHFFFAOYSA-N
AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 179.07079
PK$SPLASH: splash10-00mn-2900000000-992c99004e6fde552d97
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
65.0402 92.97 95
77.0402 105.2 108
79.0555 174.3 178
91.0555 749.7 767
105.0714 201.7 206
107.0512 164.0 168
118.0427 205.3 210
119.0506 673.6 689
133.0661 233.2 238
136.0539 185.2 189
146.0382 252.4 258
147.0458 976.8 999
161.0615 598.9 613
179.0708 737.3 754
//