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MassBank Record: PS075201

Syringic aldehyde, Gallaldehyde 3,5-dimethyl ether, Syringylaldehyde, 3,5-Dimethoxy-4-hydroxybenzene carbonal, Syringealdehyde, Syringaldehyde, 4-Hydroxy-3,5-dimethoxybenzaldehyde; LC-ESI-QQ; MS2

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

ACCESSION: PS075201
RECORD_TITLE: Syringic aldehyde, Gallaldehyde 3,5-dimethyl ether, Syringylaldehyde, 3,5-Dimethoxy-4-hydroxybenzene carbonal, Syringealdehyde, Syringaldehyde, 4-Hydroxy-3,5-dimethoxybenzaldehyde; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, S7602.
COMMENT: PRIMe compound in-house ID S0150
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Syringic aldehyde
CH$NAME: Gallaldehyde 3,5-dimethyl ether
CH$NAME: Syringylaldehyde
CH$NAME: 3,5-Dimethoxy-4-hydroxybenzene carbonal
CH$NAME: Syringealdehyde
CH$NAME: Syringaldehyde
CH$NAME: 4-Hydroxy-3,5-dimethoxybenzaldehyde
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Syringaldehyde
CH$FORMULA: C9H10O4
CH$EXACT_MASS: 182.175
CH$SMILES: COC1=CC(=CC(=C1O)OC)C=O
CH$IUPAC: InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
CH$LINK: CAS 134-96-3
CH$LINK: PUBCHEM CID:8655
CH$LINK: INCHIKEY KCDXJAYRVLXPFO-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 183.17

PK$SPLASH: splash10-001i-0900000000-6bf494720d1f63491abc
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  155.0 67266.0 198
  182.0 99990.0 294
  183.0 339438.0 999
//

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