ACCESSION: MSBNK-Osaka_Univ-OUF00379
RECORD_TITLE: N-Acetyl-DL-Valine; GC-EI-TOF; MS; n TMS; RT:484.794 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$NAME: N-Acetyl-DL-Valine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₁₃NO₃
CH$EXACT_MASS: 159.08954
CH$SMILES: CC(=O)NC(C(C)C)C(O)=O
CH$IUPAC: InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)
CH$LINK: CAS 3067-19-4
CH$LINK: CHEMSPIDER 198159
CH$LINK: PUBCHEM CID:227752
CH$LINK: INCHIKEY IHYJTAOFMMMOPX-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$CHROMATOGRAPHY: RETENTION_INDEX 1371.276
AC$CHROMATOGRAPHY: RETENTION_TIME 484.794 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-03di-1900000000-f13ad129a67fb49cd5f1
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  85 29 29
  86 45 45
  87 54 54
  88 15 15
  89 20 20
  90 5 5
  91 26 26
  92 8 8
  93 8 8
  94 3 3
  95 5 5
  96 24 24
  97 13 13
  98 29 29
  99 193 193
  100 43 43
  101 18 18
  102 29 29
  103 24 24
  104 5 5
  110 1 1
  111 2 2
  112 14 14
  113 125 125
  114 999 999
  115 76 76
  116 268 268
  117 79 79
  118 29 29
  119 4 4
  125 1 1
  126 33 33
  127 4 4
  128 21 21
  129 14 14
  130 159 159
  131 64 64
  132 70 70
  133 9 9
  134 5 5
  140 3 3
  141 9 9
  142 9 9
  143 29 29
  144 20 20
  145 43 43
  146 263 263
  147 44 44
  148 13 13
  149 1 1
  156 41 41
  157 94 94
  158 22 22
  159 9 9
  160 1 1
  168 1 1
  170 6 6
  171 3 3
  172 332 332
  173 64 64
  174 46 46
  175 5 5
  176 1 1
  186 6 6
  187 114 114
  188 28 28
  189 16 16
  190 2 2
  198 1 1
  200 1 1
  202 1 1
  216 268 268
  217 43 43
  218 15 15
  219 1 1
  231 9 9
  232 1 1
  242 1 1
  285 1 1
  321 1 1
  422 1 1
  494 1 1
//