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MassBank Record: PS075203

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: PS075203
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 30

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

PK$SPLASH: splash10-002e-9300000000-212b73e3eac8b940a2d1
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0 2162.0 50
  65.0 1548.0 36
  66.0 2916.0 68
  67.0 3411.0 79
  76.0 8635.0 201
  77.0 26718.0 621
  93.0 3560.0 83
  94.0 16321.0 379
  95.0 42969.0 999
  121.0 2218.0 52
  122.0 4230.0 98
  123.0 14959.0 348
  139.0 3561.0 83
  140.0 14365.0 334
  155.0 1488.0 35
  182.0 3530.0 82
  183.0 2129.0 49
//

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