ACCESSION: MSBNK-Osaka_Univ-OUF00393
RECORD_TITLE: L-Norleucine; GC-EI-TOF; MS; n TMS; RT:383.494 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$NAME: L-Norleucine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₃NO₂
CH$EXACT_MASS: 131.09463
CH$SMILES: CCCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
CH$LINK: CAS 327-57-1
CH$LINK: CHEBI 18347 21203
CH$LINK: CHEMSPIDER 19964
CH$LINK: KEGG C01933
CH$LINK: PUBCHEM CID:21236
CH$LINK: INCHIKEY LRQKBLKVPFOOQJ-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID70883362

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$CHROMATOGRAPHY: RETENTION_INDEX 1197.685
AC$CHROMATOGRAPHY: RETENTION_TIME 383.494 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-000i-9200000000-786e1c364f918e406c7f
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  85 8 8
  86 999 999
  87 78 78
  88 5 5
  89 3 3
  91 4 4
  92 2 2
  93 1 1
  99 4 4
  100 4 4
  101 2 2
  102 8 8
  103 46 46
  104 6 6
  105 2 2
  114 1 1
  116 1 1
  117 4 4
  128 21 21
  129 10 10
  130 21 21
  131 10 10
  132 1 1
  142 12 12
  143 4 4
  144 3 3
  146 24 24
  147 2 2
  158 1 1
  160 1 1
  170 25 25
  171 11 11
  172 2 2
  188 29 29
  189 3 3
//