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MassBank Record: PS069502

L-allo-threonine, L-Allothreonine, allo-Thr, (2S,3S)-2-Amino-3-hydroxybutyric Acid; LC-ESI-QQ; MS2

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

ACCESSION: PS069502
RECORD_TITLE: L-allo-threonine, L-Allothreonine, allo-Thr, (2S,3S)-2-Amino-3-hydroxybutyric 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 W chemical, 324-64791 .
COMMENT: PRIMe compound in-house ID S0087
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$NAME: L-allo-threonine
CH$NAME: L-Allothreonine
CH$NAME: allo-Thr
CH$NAME: (2S,3S)-2-Amino-3-hydroxybutyric Acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Threonine
CH$FORMULA: C4H9NO3
CH$EXACT_MASS: 119.12
CH$SMILES: CC(C(C(=O)O)N)O
CH$IUPAC: InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
CH$LINK: CAS 28954-12-3
CH$LINK: KEGG C05519
CH$LINK: PUBCHEM CID:99289
CH$LINK: INCHIKEY AYFVYJQAPQTCCC-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 120.1

PK$SPLASH: splash10-0ab9-9200000000-6d0ad416249924c8e375
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  46.0 3477.0 35
  55.0 21600.0 219
  56.0 98382.0 999
  57.0 8408.0 85
  73.0 16258.0 165
  74.0 52138.0 529
  84.0 23049.0 234
  101.0 10722.0 109
  102.0 26621.0 270
  119.0 4003.0 41
  120.0 11792.0 120
//

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