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MassBank Record: PS025101

2-Aminoethylsulfinic Acid, 2-Aminoethanesulfinic acid, Hypotaurine; LC-ESI-QQ; MS2

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

ACCESSION: PS025101
RECORD_TITLE: 2-Aminoethylsulfinic Acid, 2-Aminoethanesulfinic acid, Hypotaurine; 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, H1384.
COMMENT: PRIMe compound in-house ID 251
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$NAME: 2-Aminoethylsulfinic Acid
CH$NAME: 2-Aminoethanesulfinic acid
CH$NAME: Hypotaurine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Hypotaurine
CH$FORMULA: C2H7NO2S
CH$EXACT_MASS: 109.148
CH$SMILES: C(CS(=O)O)N
CH$IUPAC: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
CH$LINK: CAS 300-84-5
CH$LINK: KEGG C00519
CH$LINK: PUBCHEM CID:107812
CH$LINK: INCHIKEY VVIUBCNYACGLLV-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 110.04

PK$SPLASH: splash10-03di-2900000000-2dbbce1cd3e3f477691f
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  30.0 26838.0 55
  89.0 19059.0 39
  91.0 23078.0 47
  92.0 104784.0 214
  109.0 77606.0 158
  110.0 490229.0 999
//

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