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MassBank Record: MSBNK-RIKEN_ReSpect-PT103810

beta-Ala, 3-Aminopropionic acid, 3-Aminopropanoate, beta-Alanine, 3-aminopropanoic acid, beta-Aminopropanoic Acid; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT103810
RECORD_TITLE: beta-Ala, 3-Aminopropionic acid, 3-Aminopropanoate, beta-Alanine, 3-aminopropanoic acid, beta-Aminopropanoic Acid; LC-ESI-QTOF; MS2
DATE: 2008.07.25
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$NAME: beta-Ala
CH$NAME: 3-Aminopropionic acid
CH$NAME: 3-Aminopropanoate
CH$NAME: beta-Alanine
CH$NAME: 3-aminopropanoic acid
CH$NAME: beta-Aminopropanoic Acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Alanine
CH$FORMULA: C3H7NO2
CH$EXACT_MASS: 89.094
CH$SMILES: C(CN)C(=O)O
CH$IUPAC: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
CH$LINK: CAS 107-95-9
CH$LINK: INCHIKEY UCMIRNVEIXFBKS-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 Ramp 5-45 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 90.05548

PK$SPLASH: splash10-0006-9000000000-ff4a990aa1fb1b7cc33d
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  90.0555 14.5 999
  99.5073 2.091 144
  111.0144 1.383 95
//

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