MassBank Record: OUF00104



 L-Alanine; GC-EI-TOF; MS; n TMS; RT:316.344 sec 
Mass Spectrum
Chemical Structure


ACCESSION: OUF00104
RECORD_TITLE: L-Alanine; GC-EI-TOF; MS; n TMS; RT:316.344 sec
DATE: 2013.04.24 (Created 2010.05.20)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: L-Alanine CH$COMPOUND_CLASS: Natural Product 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 32431 32432 CH$LINK: CHEMSPIDER 5735 CH$LINK: KEGG C00041 D00012 CH$LINK: PUBCHEM 5950 7311724
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500 AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min) AC$CHROMATOGRAPHY: RETENTION_INDEX 1094.189 AC$CHROMATOGRAPHY: RETENTION_TIME 316.344 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 85 3 3 86 27 27 87 9 9 88 9 9 89 3 3 92 1 1 93 1 1 94 18 18 95 2 2 98 3 3 99 2 2 100 63 63 101 17 17 102 17 17 103 46 46 104 5 5 105 5 5 112 1 1 113 1 1 114 12 12 115 15 15 116 999 999 117 123 123 118 43 43 119 8 8 128 20 20 129 4 4 130 6 6 131 17 17 132 9 9 133 25 25 134 4 4 135 2 2 144 4 4 146 6 6 147 180 180 148 30 30 149 15 15 150 1 1 174 4 4 175 1 1 190 39 39 191 10 10 192 4 4 218 14 14 219 2 2 220 1 1 //