ACCESSION: MSBNK-Osaka_Univ-OUF00106
RECORD_TITLE: Alanylalanine; GC-EI-TOF; MS; n TMS; RT:711.407 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$NAME: Alanylalanine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₂N₂O₃
CH$EXACT_MASS: 160.08479
CH$SMILES: CC(N)C(=O)NC(C)C(O)=O
CH$IUPAC: InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
CH$LINK: CAS 1948-31-8
CH$LINK: CHEBI 119871
CH$LINK: CHEMSPIDER 4588478
CH$LINK: PUBCHEM CID:5484352
CH$LINK: INCHIKEY DEFJQIDDEAULHB-IMJSIDKUSA-N
CH$LINK: COMPTOX DTXSID00173127

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$CHROMATOGRAPHY: RETENTION_INDEX 1849.069
AC$CHROMATOGRAPHY: RETENTION_TIME 711.407 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-000i-0900000000-cc702363ba82bfbb5d92
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  85 16 16
  86 54 54
  87 16 16
  88 6 6
  89 2 2
  93 1 1
  94 1 1
  96 1 1
  97 12 12
  98 11 11
  99 12 12
  100 576 576
  101 80 80
  102 43 43
  103 17 17
  104 3 3
  110 1 1
  111 1 1
  112 7 7
  113 11 11
  114 154 154
  115 41 41
  116 130 130
  117 40 40
  118 12 12
  119 10 10
  120 1 1
  125 1 1
  126 3 3
  127 1 1
  128 17 17
  129 18 18
  130 85 85
  131 38 38
  132 18 18
  133 42 42
  134 6 6
  135 3 3
  141 2 2
  142 8 8
  143 3 3
  144 17 17
  145 3 3
  146 21 21
  147 119 119
  148 24 24
  149 19 19
  150 5 5
  151 1 1
  152 1 1
  153 1 1
  154 2 2
  156 10 10
  157 12 12
  158 18 18
  159 4 4
  160 8 8
  161 3 3
  162 1 1
  167 2 2
  168 1 1
  169 9 9
  170 6 6
  171 4 4
  172 39 39
  173 7 7
  174 48 48
  175 8 8
  176 6 6
  177 1 1
  178 2 2
  184 1 1
  186 17 17
  187 4 4
  188 999 999
  189 205 205
  190 165 165
  191 28 28
  192 11 11
  193 2 2
  199 3 3
  200 31 31
  201 20 20
  202 7 7
  203 2 2
  204 1 1
  206 1 1
  211 1 1
  215 12 12
  216 9 9
  217 2 2
  218 10 10
  219 2 2
  225 1 1
  227 2 2
  228 2 2
  229 1 1
  230 1 1
  232 1 1
  240 1 1
  243 19 19
  244 5 5
  245 1 1
  246 29 29
  247 7 7
  248 1 1
  250 1 1
  254 1 1
  257 1 1
  259 2 2
  260 2 2
  271 14 14
  272 4 4
  273 4 4
  274 1 1
  275 1 1
  276 2 2
  278 1 1
  287 1 1
  299 1 1
  311 1 1
  348 1 1
  351 1 1
  360 2 2
  361 37 37
  362 17 17
  363 7 7
  364 1 1
  367 1 1
  369 1 1
  373 1 1
  430 1 1
  432 1 1
  452 1 1
  471 1 1
  473 1 1
  477 2 2
  479 1 1
  481 1 1
  491 1 1
//