ACCESSION: MSBNK-RIKEN-PR100216
RECORD_TITLE: beta-Alanine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: beta-Alanine
CH$NAME: beta-Ala
CH$NAME: 3-Aminopropanoate
CH$NAME: 3-Aminopropionic acid
CH$NAME: beta-Aminopropanoic Acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₃H₇NO₂
CH$EXACT_MASS: 89.04768
CH$SMILES: NCCC(O)=O
CH$IUPAC: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
CH$LINK: CAS 107-95-9
CH$LINK: CHEMSPIDER 234
CH$LINK: KAPPAVIEW KPC00331
CH$LINK: KEGG C00099
CH$LINK: KNAPSACK C00001333
CH$LINK: PUBCHEM CID:239
CH$LINK: INCHIKEY UCMIRNVEIXFBKS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0030823

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 90.05548
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

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
//