MassBank Record: PR010056



 L-Alanine; GC-EI-TOF; MS; 3 TMS; BP:116 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR010056
RECORD_TITLE: L-Alanine; GC-EI-TOF; MS; 3 TMS; BP:116
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima 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: 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 CH$LINK: CHEMPDB ALA CH$LINK: KEGG C00041 CH$LINK: NIKKAJI J9.168E CH$LINK: PUBCHEM 3343
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$CHROMATOGRAPHY: RETENTION_INDEX 1096.1 AC$CHROMATOGRAPHY: RETENTION_TIME 244.996 sec
MS$FOCUSED_ION: BASE_PEAK 116 MS$FOCUSED_ION: DERIVATIVE_FORM C12H31NO2Si3 MS$FOCUSED_ION: DERIVATIVE_MASS 305.16626 MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-01b9-6900000000-6a7c1bb2915e5dd0791f PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 60 18 18 61 26 26 62 2 2 63 1 1 66 23 23 67 3 3 69 1 1 70 12 12 71 5 5 72 20 20 73 813 813 74 81 81 75 71 71 76 7 7 77 11 11 78 1 1 79 3 3 83 1 1 84 4 4 85 2 2 86 18 18 87 6 6 88 6 6 89 2 2 93 1 1 94 17 17 95 2 2 98 1 1 99 1 1 100 47 47 101 12 12 102 12 12 103 36 36 104 3 3 105 3 3 113 1 1 114 9 9 115 10 10 116 999 999 117 127 127 118 45 45 119 5 5 128 13 13 129 2 2 130 3 3 131 12 12 132 5 5 133 19 19 134 3 3 135 1 1 144 2 2 146 2 2 147 177 177 148 29 29 149 16 16 150 1 1 174 1 1 190 36 36 191 8 8 192 3 3 218 12 12 219 2 2 220 1 1 //