MassBank Record: MSBNK-Kazusa-KZ000221
ACCESSION: MSBNK-Kazusa-KZ000221
RECORD_TITLE: L-Alanine; GC-EI-TOF; MS; 1 TMS; BP:116
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01546_P000044
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: KEGG
C00041
CH$LINK: INCHIKEY
QNAYBMKLOCPYGJ-REOHCLBHSA-N
CH$LINK: COMPTOX
DTXSID20873899
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1122.0
AC$CHROMATOGRAPHY: RETENTION_TIME 425.663 sec
MS$FOCUSED_ION: BASE_PEAK 116
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-014i-0900000000-c7f6dbace291e8305a4e
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
82 2 2
83 2 2
84 8 8
85 3 3
86 36 36
87 12 12
88 8 8
89 3 3
93 1 1
94 17 17
95 1 1
98 3 3
99 3 3
100 72 72
101 19 19
102 20 20
103 43 43
104 4 4
105 4 4
112 1 1
113 2 2
114 13 13
115 14 14
116 999 999
117 133 133
118 43 43
119 7 7
128 18 18
129 3 3
130 6 6
131 20 20
132 8 8
133 24 24
134 4 4
135 2 2
144 3 3
146 3 3
147 212 212
148 34 34
149 16 16
150 2 2
174 2 2
175 1 1
190 34 34
191 9 9
192 3 3
218 10 10
219 1 1
//