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MassBank Record: PS073502

Methoxyprotocatechuic Aldehyde, 2-Methoxy-4-formylphenol, 4-Formyl-2-methoxyphenol, Zimco, Vanillaldehyde, Vanillin, Lioxin, Vanilla, 4-Hydroxy-3-methoxybenzaldehyde, Vanillin Aldehyde, Vanillic aldehyde, Protocatechualdehyde Methyl Ether; LC-ESI-QQ; MS2

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

ACCESSION: PS073502
RECORD_TITLE: Methoxyprotocatechuic Aldehyde, 2-Methoxy-4-formylphenol, 4-Formyl-2-methoxyphenol, Zimco, Vanillaldehyde, Vanillin, Lioxin, Vanilla, 4-Hydroxy-3-methoxybenzaldehyde, Vanillin Aldehyde, Vanillic aldehyde, Protocatechualdehyde Methyl Ether; 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, V2375.
COMMENT: PRIMe compound in-house ID S0132
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$NAME: Methoxyprotocatechuic Aldehyde
CH$NAME: 2-Methoxy-4-formylphenol
CH$NAME: 4-Formyl-2-methoxyphenol
CH$NAME: Zimco
CH$NAME: Vanillaldehyde
CH$NAME: Vanillin
CH$NAME: Lioxin
CH$NAME: Vanilla
CH$NAME: 4-Hydroxy-3-methoxybenzaldehyde
CH$NAME: Vanillin Aldehyde
CH$NAME: Vanillic aldehyde
CH$NAME: Protocatechualdehyde Methyl Ether
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Benzoic acid CLASS3 Vanillin
CH$FORMULA: C8H8O3
CH$EXACT_MASS: 152.149
CH$SMILES: COC1=C(C=CC(=C1)C=O)O
CH$IUPAC: InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
CH$LINK: CAS 121-33-5
CH$LINK: KEGG C00755
CH$LINK: PUBCHEM CID:1183
CH$LINK: INCHIKEY MWOOGOJBHIARFG-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 153.16

PK$SPLASH: splash10-0006-9400000000-b896ee9971b06e2c9574
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  65.0 6820.0 92
  91.0 2985.0 40
  92.0 20081.0 271
  93.0 74074.0 999
  124.0 3213.0 43
  125.0 22769.0 307
  152.0 5342.0 72
  153.0 15840.0 214
//

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