ACCESSION: MSBNK-RIKEN_ReSpect-PT111523
RECORD_TITLE: Abromine, Trimethylaminoacetic acid, alpha-Earleine, (Carboxymethyl)trimethylammonium inner salt, Trimethylglycocoll, Betaine, Lycine, 2-trimethylazaniumylacetate, Trimethylglycine, Glycylbetaine, Oxyneurine, Jortaine, Trimethylammonioacetate; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

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: 2-trimethylazaniumylacetate
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: INCHIKEY KWIUHFFTVRNATP-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 118.08677

PK$SPLASH: splash10-0aor-9500000000-9a0f1853188052d798c6
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  58.0662 45.06 999
  59.0743 13.83 307
  118.0868 37.37 829
//