ACCESSION: MSBNK-Osaka_Univ-OUF00372
RECORD_TITLE: N-Acetyl-L-Leucine; GC-EI-TOF; MS; n TMS; RT:519.208 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$NAME: N-Acetyl-L-Leucine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₁₅NO₃
CH$EXACT_MASS: 173.10519
CH$SMILES: CC(C)C[C@H](NC(C)=O)C(O)=O
CH$IUPAC: InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
CH$LINK: CAS 1188-21-2
CH$LINK: CHEBI 17786
CH$LINK: CHEMSPIDER 64075
CH$LINK: KEGG C02710
CH$LINK: PUBCHEM CID:70912
CH$LINK: INCHIKEY WXNXCEHXYPACJF-ZETCQYMHSA-N
CH$LINK: COMPTOX DTXSID6045870

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$CHROMATOGRAPHY: RETENTION_INDEX 1435.413
AC$CHROMATOGRAPHY: RETENTION_TIME 519.208 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-002r-6910000000-84a47055ce5d856cbf9e
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  85 44 44
  86 999 999
  87 83 83
  88 9 9
  89 14 14
  90 3 3
  91 10 10
  92 3 3
  93 4 4
  94 4 4
  95 9 9
  96 17 17
  97 14 14
  98 6 6
  99 124 124
  100 38 38
  101 12 12
  102 16 16
  103 15 15
  104 18 18
  105 3 3
  106 1 1
  109 1 1
  110 4 4
  111 4 4
  112 62 62
  113 10 10
  114 5 5
  115 5 5
  116 137 137
  117 47 47
  118 16 16
  119 2 2
  125 2 2
  126 7 7
  127 16 16
  128 515 515
  129 88 88
  130 59 59
  131 27 27
  132 10 10
  133 1 1
  134 2 2
  137 1 1
  140 10 10
  141 1 1
  142 37 37
  143 12 12
  144 18 18
  145 17 17
  146 69 69
  147 17 17
  148 4 4
  154 1 1
  155 6 6
  156 4 4
  157 1 1
  158 348 348
  159 51 51
  160 42 42
  161 6 6
  162 1 1
  170 5 5
  171 31 31
  172 6 6
  173 6 6
  174 2 2
  184 3 3
  185 1 1
  186 8 8
  187 2 2
  188 22 22
  189 33 33
  190 4 4
  191 1 1
  201 23 23
  202 11 11
  203 2 2
  230 163 163
  231 28 28
  232 9 9
  245 3 3
//