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MassBank Record: MSBNK-RIKEN_ReSpect-PS095208

DHB, Gensigen, 5-Hydroxysalicylic acid, Gentisic acid, Gentalpin, Gentidol, 2,5-Dihydroxybenzoate, 2,5-Dioxybenzoic acid, Gentisate, 2,5-dihydroxy benzoic acid, Gentinatre, Gentasol, 2,5-DHBA, Gentisan, Hydroquinonecarboxylic acid, Gentisod; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS095208
RECORD_TITLE: DHB, Gensigen, 5-Hydroxysalicylic acid, Gentisic acid, Gentalpin, Gentidol, 2,5-Dihydroxybenzoate, 2,5-Dioxybenzoic acid, Gentisate, 2,5-dihydroxy benzoic acid, Gentinatre, Gentasol, 2,5-DHBA, Gentisan, Hydroquinonecarboxylic acid, Gentisod; 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 Aldrich, 149357.
COMMENT: PRIMe compound in-house ID N0010
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$NAME: DHB
CH$NAME: Gensigen
CH$NAME: 5-Hydroxysalicylic acid
CH$NAME: Gentisic acid
CH$NAME: Gentalpin
CH$NAME: Gentidol
CH$NAME: 2,5-Dihydroxybenzoate
CH$NAME: 2,5-Dioxybenzoic acid
CH$NAME: Gentisate
CH$NAME: 2,5-dihydroxy benzoic acid
CH$NAME: Gentinatre
CH$NAME: Gentasol
CH$NAME: 2,5-DHBA
CH$NAME: Gentisan
CH$NAME: Hydroquinonecarboxylic acid
CH$NAME: Gentisod
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Benzoic acid CLASS3 Gentisic acid
CH$FORMULA: C7H6O4
CH$EXACT_MASS: 154.121
CH$SMILES: C1=CC(=C(C=C1O)C(=O)O)O
CH$IUPAC: InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
CH$LINK: CAS 490-79-9
CH$LINK: KEGG C00628
CH$LINK: PUBCHEM CID:3469
CH$LINK: INCHIKEY WXTMDXOMEHJXQO-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 153.07

PK$SPLASH: splash10-0a4i-0900000000-b5029f19dced365e8251
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  108.0 33037.0 520
  109.0 63493.0 999
  152.0 7564.0 119
  153.0 21967.0 346
//

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