ACCESSION: MSBNK-Osaka_Univ-OUF00501
RECORD_TITLE: beta-N-Methyl-amino-L-alanine; GC-EI-TOF; MS; n TMS; RT:444.040 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
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$NAME: b-N-Methyl-amino-L-alanine
CH$NAME: beta-N-Methyl-amino-L-alanine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₁₀N₂O₂
CH$EXACT_MASS: 118.07423
CH$SMILES: CNCC([H])(N)C(O)=O
CH$IUPAC: InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1
CH$LINK: CAS 15920-93-1
CH$LINK: CHEBI 109383
CH$LINK: CHEMSPIDER 94816
CH$LINK: KEGG C08291
CH$LINK: PUBCHEM CID:105089
CH$LINK: INCHIKEY UJVHVMNGOZXSOZ-VKHMYHEASA-N
CH$LINK: COMPTOX DTXSID60166611

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$CHROMATOGRAPHY: RETENTION_INDEX 1298.248
AC$CHROMATOGRAPHY: RETENTION_TIME 444.040 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0uxs-1930000000-c12a12f5d4d868a2d722
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  85 35 35
  86 267 267
  87 132 132
  88 83 83
  89 24 24
  90 9 9
  91 1 1
  92 5 5
  93 4 4
  95 2 2
  96 2 2
  97 1 1
  98 19 19
  99 60 60
  100 475 475
  101 851 851
  102 234 234
  103 96 96
  104 18 18
  105 18 18
  110 3 3
  112 1 1
  113 22 22
  114 139 139
  115 83 83
  116 84 84
  117 60 60
  118 25 25
  119 26 26
  120 5 5
  121 2 2
  122 3 3
  123 1 1
  125 5 5
  126 1 1
  127 10 10
  128 33 33
  129 427 427
  130 102 102
  131 181 181
  132 374 374
  133 179 179
  134 52 52
  135 17 17
  136 3 3
  137 1 1
  138 2 2
  139 1 1
  140 2 2
  141 2 2
  142 4 4
  143 12 12
  144 72 72
  145 93 93
  146 33 33
  147 772 772
  148 220 220
  149 91 91
  150 17 17
  151 5 5
  152 1 1
  155 2 2
  156 3 3
  157 7 7
  158 39 39
  159 114 114
  160 73 73
  161 16 16
  162 5 5
  163 13 13
  166 1 1
  170 1 1
  171 1 1
  172 5 5
  173 1 1
  174 34 34
  175 7 7
  176 135 135
  177 38 38
  178 11 11
  179 2 2
  188 6 6
  190 3 3
  192 1 1
  200 1 1
  202 2 2
  203 110 110
  204 291 291
  205 61 61
  206 26 26
  216 3 3
  217 1 1
  218 49 49
  219 999 999
  220 202 202
  221 92 92
  222 9 9
  223 2 2
  232 4 4
  290 1 1
  367 1 1
  406 1 1
  459 1 1
  498 1 1
//