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
//