MassBank Record: MSBNK-RIKEN-PR010182
ACCESSION: MSBNK-RIKEN-PR010182
RECORD_TITLE: N-Methyl-DL-Alanine; GC-EI-TOF; MS; 2 TMS; BP:73
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$NAME: N-Methyl-DL-Alanine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H9NO2
CH$EXACT_MASS: 103.06333
CH$SMILES: CNC(C)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1
CH$LINK: CAS
600-21-5
CH$LINK: NIKKAJI
J257.372E
CH$LINK: INCHIKEY
GDFAOVXKHJXLEI-VKHMYHEASA-N
CH$LINK: COMPTOX
DTXSID30959936
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$CHROMATOGRAPHY: RETENTION_INDEX 1163.5
AC$CHROMATOGRAPHY: RETENTION_TIME 303.196 sec
MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C10H25NO2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 247.14238
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0089-8900000000-6758a0783be6867ab949
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
60 19 19
61 27 27
62 2 2
63 2 2
66 17 17
67 2 2
69 1 1
70 16 16
71 9 9
72 29 29
73 999 999
74 95 95
75 94 94
76 8 8
77 20 20
78 2 2
79 5 5
82 1 1
83 1 1
84 7 7
85 4 4
86 18 18
87 10 10
88 9 9
89 3 3
90 1 1
95 1 1
98 3 3
99 2 2
100 38 38
101 14 14
102 8 8
103 17 17
104 2 2
105 3 3
109 1 1
112 1 1
113 1 1
114 26 26
115 9 9
116 10 10
117 9 9
118 1 1
119 4 4
128 2 2
129 5 5
130 938 938
131 137 137
132 45 45
133 27 27
134 4 4
135 2 2
142 5 5
143 1 1
144 6 6
145 1 1
146 1 1
147 118 118
148 19 19
149 10 10
150 1 1
158 7 7
159 1 1
160 1 1
175 6 6
176 1 1
204 38 38
205 8 8
206 3 3
218 1 1
232 3 3
247 1 1
//
system version 2.2.8-SNAPSHOT