MassBank Record: PR030001



 L-Alanine; CE-ESI-TOF; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR030001
RECORD_TITLE: L-Alanine; CE-ESI-TOF; MS; [M+H]+
DATE: 2016.01.19 (2007.05.08, 2011.05.06)
AUTHORS: Oikawa APlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: L-Alanine CH$NAME: L-2-Aminopropionic acid CH$NAME: L-alpha-Alanine CH$COMPOUND_CLASS: N/A CH$FORMULA: C3H7NO2 CH$EXACT_MASS: 89.04768 CH$SMILES: CC(N)C(O)=O CH$IUPAC: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 CH$LINK: CAS 56-41-7 CH$LINK: CHEBI 16977 CH$LINK: CHEMPDB ALA CH$LINK: KEGG C00041 CH$LINK: NIKKAJI J9.168E CH$LINK: PUBCHEM 3343 CH$LINK: INCHIKEY QNAYBMKLOCPYGJ-REOHCLBHSA-N
AC$INSTRUMENT: CE-system connected to 6210 Time-of-Flight MS, Agilent AC$INSTRUMENT_TYPE: CE-ESI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: DRY_GAS_FLOW 7 L/min AC$MASS_SPECTROMETRY: DRY_GAS_TEMP 300 C AC$MASS_SPECTROMETRY: FRAGMENT_VOLTAGE 110 V AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: NEBULIZER 0/10/10 psig AC$MASS_SPECTROMETRY: OCTPOLE_VOLTAGE 160 V AC$MASS_SPECTROMETRY: SCANNING_CYCLE 1.5 cycle/sec AC$MASS_SPECTROMETRY: SCANNING_RANGE m/z 50-1000 AC$MASS_SPECTROMETRY: SKIMMER_VOLTAGE 50 V AC$CHROMATOGRAPHY: ANALYTICAL_TIME 30 min AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 4000 V AC$CHROMATOGRAPHY: COLUMN_NAME Fused sillica capillary id=50 um L=100 cm (HMT Inc., Tsuruoka, Japan) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 20 C AC$CHROMATOGRAPHY: FLOW_RATE 10 uL/min AC$CHROMATOGRAPHY: INTERNAL_STANDARD 1. 200 uM Methionine sulfone, 2. 200 uM 3-Aminopyrrolidine AC$CHROMATOGRAPHY: INTERNAL_STANDARD_MT 1. 17.71 min, 2. 6.55 min AC$CHROMATOGRAPHY: MIGRATION_TIME 13.44 min AC$CHROMATOGRAPHY: PRECONDITIONING 4 min AC$CHROMATOGRAPHY: RUNNING_BUFFER 1 M Formic acid AC$CHROMATOGRAPHY: RUNNING_VOLTAGE 30 kV AC$CHROMATOGRAPHY: SAMPLE_INJECTION 15 sec 50 mbar AC$CHROMATOGRAPHY: SHEATH_LIQUID Methanol-water (50% v/v) containing 0.5 uM reserpine AC$CHROMATOGRAPHY: TIME_PROGRAM 0/0.25/1 min AC$CHROMATOGRAPHY: WASHING_BUFFER 1 M Formic acid
MS$FOCUSED_ION: ION_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE Analyst QS 1.1
PK$SPLASH: splash10-0006-9000000000-8193842b36c819ca3ec6 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 90.0540 82738.0 999 90.1726 1935.2 23 91.0575 2845.2 34 112.0354 895.7 11 //