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MassBank Record: PS101408

2-(3-methylbutanoylamino)acetic acid, N-Isovaleroylglycine; LC-ESI-QQ; MS2

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

ACCESSION: PS101408
RECORD_TITLE: 2-(3-methylbutanoylamino)acetic acid, N-Isovaleroylglycine; 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 TCI, I0301.
COMMENT: PRIMe compound in-house ID N0072
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$NAME: 2-(3-methylbutanoylamino)acetic acid
CH$NAME: N-Isovaleroylglycine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Glycine
CH$FORMULA: C7H13NO3
CH$EXACT_MASS: 159.185
CH$SMILES: CC(C)CC(=O)NCC(=O)O
CH$IUPAC: InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11)
CH$LINK: CAS 16284-60-9
CH$LINK: PUBCHEM CID:546304
CH$LINK: INCHIKEY ZRQXMKMBBMNNQC-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 158.16

PK$SPLASH: splash10-00di-9200000000-1b1124c94e181f44ba6f
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  73.0 11410.0 137
  74.0 83041.0 999
  114.0 7790.0 94
  158.0 18276.0 220
//

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