ACCESSION: MSBNK-Osaka_Univ-OUF00105
RECORD_TITLE: Alanylalanine; GC-EI-TOF; MS; n TMS; RT:701.971 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$CHROMATOGRAPHY: RETENTION_INDEX 1826.333
AC$CHROMATOGRAPHY: RETENTION_TIME 701.971 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-000i-0900000000-310feba6b6f1071e1527
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  85 14 14
  86 49 49
  87 14 14
  88 5 5
  89 4 4
  94 1 1
  95 2 2
  97 9 9
  98 12 12
  99 14 14
  100 583 583
  101 82 82
  102 43 43
  103 14 14
  104 3 3
  105 4 4
  110 2 2
  112 4 4
  113 9 9
  114 157 157
  115 39 39
  116 134 134
  117 47 47
  118 14 14
  119 9 9
  120 1 1
  123 1 1
  125 2 2
  126 1 1
  127 4 4
  128 12 12
  129 23 23
  130 94 94
  131 42 42
  132 20 20
  133 49 49
  134 12 12
  135 7 7
  136 2 2
  138 1 1
  139 1 1
  141 2 2
  142 7 7
  143 4 4
  144 16 16
  145 2 2
  146 22 22
  147 122 122
  148 26 26
  149 18 18
  150 3 3
  151 3 3
  152 1 1
  155 3 3
  156 5 5
  157 12 12
  158 13 13
  159 4 4
  160 9 9
  161 1 1
  162 1 1
  169 9 9
  170 3 3
  171 4 4
  172 35 35
  173 13 13
  174 21 21
  175 3 3
  176 4 4
  177 1 1
  178 1 1
  179 1 1
  181 1 1
  186 19 19
  187 7 7
  188 999 999
  189 205 205
  190 166 166
  191 31 31
  192 8 8
  193 4 4
  194 2 2
  195 1 1
  198 1 1
  199 1 1
  200 28 28
  201 16 16
  202 8 8
  203 5 5
  204 1 1
  214 1 1
  215 10 10
  216 11 11
  217 4 4
  218 5 5
  219 1 1
  220 3 3
  221 3 3
  226 2 2
  228 1 1
  233 1 1
  238 1 1
  243 21 21
  244 6 6
  245 4 4
  246 27 27
  247 4 4
  254 1 1
  257 2 2
  259 2 2
  263 2 2
  266 2 2
  269 1 1
  271 15 15
  272 2 2
  274 1 1
  289 1 1
  301 1 1
  304 1 1
  307 2 2
  317 1 1
  318 1 1
  320 1 1
  321 2 2
  332 1 1
  333 1 1
  336 1 1
  344 2 2
  360 1 1
  361 38 38
  362 21 21
  363 4 4
  364 1 1
  368 2 2
  371 1 1
  402 1 1
  415 2 2
  432 2 2
  434 1 1
  475 2 2
//