ACCESSION: MSBNK-RIKEN_ReSpect-PS115202
RECORD_TITLE: Abromine, Trimethylaminoacetic acid, alpha-Earleine, (Carboxymethyl)trimethylammonium inner salt, Trimethylglycocoll, Betaine, Lycine, Trimethylglycine, Glycylbetaine, Oxyneurine, Jortaine, Trimethylammonioacetate; 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, B2629.
COMMENT: PRIMe compound in-house ID N0117
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$NAME: Abromine
CH$NAME: Trimethylaminoacetic acid
CH$NAME: alpha-Earleine
CH$NAME: (Carboxymethyl)trimethylammonium inner salt
CH$NAME: Trimethylglycocoll
CH$NAME: Betaine
CH$NAME: Lycine
CH$NAME: Trimethylglycine
CH$NAME: Glycylbetaine
CH$NAME: Oxyneurine
CH$NAME: Jortaine
CH$NAME: Trimethylammonioacetate
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Glycine
CH$FORMULA: C₅H₁₁NO₂
CH$EXACT_MASS: 117.148
CH$SMILES: C[N+](C)(C)CC(=O)[O-]
CH$IUPAC: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
CH$LINK: CAS 107-43-7
CH$LINK: KEGG C00719
CH$LINK: PUBCHEM CID:247
CH$LINK: INCHIKEY KWIUHFFTVRNATP-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 118.12

PK$SPLASH: splash10-066r-5900000000-e8cd38c655cdfcb6600c
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  58.0 96767.0 166
  59.0 314944.0 541
  116.0 21732.0 37
  117.0 100838.0 173
  118.0 582086.0 999
//