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MassBank Record: PS025409

Indole-3-acetaldehyde sodium bisulfite, 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonic acid ; LC-ESI-QQ; MS2

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

ACCESSION: PS025409
RECORD_TITLE: Indole-3-acetaldehyde sodium bisulfite, 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonic acid ; 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, I1000.
COMMENT: PRIMe compound in-house ID 254
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$NAME: Indole-3-acetaldehyde sodium bisulfite
CH$NAME: 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonic acid
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Indole CLASS3 Indole
CH$FORMULA: C10H11NO4S
CH$EXACT_MASS: 241.266
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(O)S(=O)(=O)O
CH$IUPAC: InChI=1S/C10H11NO4S/c12-10(16(13,14)15)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,10-12H,5H2,(H,13,14,15)
CH$LINK: PUBCHEM CID:4385488
CH$LINK: INCHIKEY AGASQWULIFZUOK-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 30

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 240.21

PK$SPLASH: splash10-001i-9000000000-617d8e8732529ce01864
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  80.0 22623.0 277
  81.0 81560.0 999
//

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