ACCESSION: MSBNK-Osaka_Univ-OUF00362
RECORD_TITLE: N-Acetyl-DL-alanine; GC-EI-TOF; MS; n TMS; RT:420.194 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$NAME: N-Acetyl-DL-alanine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₉NO₃
CH$EXACT_MASS: 131.05824
CH$SMILES: CC(=O)NC(C)C(O)=O
CH$IUPAC: InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)
CH$LINK: CAS 1115-69-1
CH$LINK: CHEMSPIDER 7068
CH$LINK: PUBCHEM CID:7345
CH$LINK: INCHIKEY KTHDTJVBEPMMGL-UHFFFAOYSA-N

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$CHROMATOGRAPHY: RETENTION_INDEX 1258.571
AC$CHROMATOGRAPHY: RETENTION_TIME 420.194 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00kr-2900000000-c509fdab668366d520e7
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
  85 64 64
  86 999 999
  87 61 61
  88 16 16
  89 23 23
  90 2 2
  91 12 12
  92 6 6
  93 13 13
  94 4 4
  95 4 4
  96 3 3
  97 2 2
  98 3 3
  99 16 16
  100 141 141
  101 135 135
  102 92 92
  103 93 93
  104 14 14
  105 4 4
  106 1 1
  111 2 2
  112 2 2
  113 24 24
  114 21 21
  115 22 22
  116 445 445
  117 170 170
  118 505 505
  119 75 75
  120 24 24
  121 2 2
  123 1 1
  126 1 1
  127 1 1
  128 82 82
  129 85 85
  130 74 74
  131 43 43
  132 12 12
  135 2 2
  138 1 1
  139 1 1
  140 1 1
  141 2 2
  142 29 29
  143 13 13
  144 185 185
  145 39 39
  146 404 404
  147 45 45
  148 19 19
  149 2 2
  150 1 1
  151 2 2
  152 2 2
  153 2 2
  154 3 3
  158 84 84
  159 703 703
  160 129 129
  161 40 40
  162 6 6
  163 2 2
  164 1 1
  170 2 2
  171 1 1
  172 2 2
  177 2 2
  180 2 2
  182 1 1
  185 1 1
  187 1 1
  188 578 578
  189 76 76
  190 30 30
  191 3 3
  192 2 2
  195 1 1
  199 1 1
  201 1 1
  203 8 8
  205 1 1
  210 1 1
  214 2 2
  215 1 1
  228 1 1
  237 1 1
  256 1 1
  260 1 1
  270 1 1
  273 1 1
  281 1 1
  286 1 1
  287 1 1
  305 2 2
  311 1 1
  317 1 1
  325 1 1
  334 1 1
  342 1 1
  343 1 1
  345 1 1
  348 1 1
  351 2 2
  352 1 1
  355 1 1
  365 1 1
  372 1 1
  387 1 1
  391 1 1
  397 1 1
  399 1 1
  401 1 1
  408 1 1
  415 1 1
  429 1 1
  432 1 1
  433 1 1
  441 2 2
  443 1 1
  444 1 1
  448 1 1
  453 1 1
  456 1 1
  459 1 1
  463 2 2
  467 2 2
  469 1 1
  475 1 1
  479 2 2
  484 1 1
//