ACCESSION: MSBNK-RIKEN-PR030001
RECORD_TITLE: L-Alanine; CE-ESI-TOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2007.05.08, modified 2011.05.06)
AUTHORS: Oikawa A, 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$LINK: INCHIKEY QNAYBMKLOCPYGJ-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID20873899

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
//