ACCESSION: MSBNK-Osaka_Univ-OUF01003
RECORD_TITLE: L-Leucine; GC-EI-QQ; MS; 2 TBDMS; RT:639.66 sec
DATE: 2016.01.19 (Created 2013.05.09)
AUTHORS: Dempo Y, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COPYRIGHT: Funkusaki Lab. in Osaka Univ.
COMMENT: The chemical compound was chemically modified with tert-butyldimethylsilyl-choloride (TBMSC) 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$NAME: L-Leucine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₃NO₂
CH$EXACT_MASS: 131.09463
CH$SMILES: CC(C)C[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
CH$LINK: CAS 61-90-5
CH$LINK: CHEBI 15603
CH$LINK: KEGG C00123
CH$LINK: KNAPSACK C00001377
CH$LINK: NIKKAJI J1.167C
CH$LINK: PUBCHEM 3423
CH$LINK: INCHIKEY ROHFNLRQFUQHCH-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID9023203

AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7893A series GC system, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-QQ
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$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 50-600
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: FLOW_RATE HELIUM 1 ml/min
AC$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 1680.915
AC$CHROMATOGRAPHY: RETENTION_TIME 639.66 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C18H41NO2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 359.26758
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)

PK$SPLASH: splash10-0udi-1391000000-5183562a14017e557e33
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  55 2 2
  56 2 2
  57 6 6
  58 3 3
  59 18 18
  60 2 2
  61 2 2
  69 2 2
  73 215 215
  74 22 22
  75 24 24
  76 2 2
  77 2 2
  79 1 1
  84 2 2
  85 4 4
  86 6 6
  87 2 2
  88 5 5
  96 2 2
  97 1 1
  98 1 1
  99 7 7
  100 12 12
  101 5 5
  102 2 2
  103 25 25
  104 3 3
  105 5 5
  112 2 2
  113 2 2
  114 2 2
  115 12 12
  116 2 2
  117 7 7
  118 3 3
  119 4 4
  126 2 2
  128 24 24
  129 10 10
  130 9 9
  131 6 6
  132 15 15
  133 38 38
  134 7 7
  135 4 4
  142 20 20
  143 6 6
  144 8 8
  145 9 9
  147 192 192
  148 32 32
  149 19 19
  150 2 2
  156 1 1
  157 2 2
  158 2 2
  159 4 4
  160 10 10
  161 3 3
  162 2 2
  170 18 18
  171 4 4
  172 3 3
  173 3 3
  174 7 7
  175 2 2
  184 9 9
  185 2 2
  186 2 2
  188 3 3
  189 13 13
  190 3 3
  191 1 1
  198 5 5
  200 999 999
  201 174 174
  202 52 52
  203 7 7
  212 2 2
  216 4 4
  217 1 1
  218 3 3
  219 1 1
  228 1 1
  231 1 1
  244 1 1
  245 2 2
  246 2 2
  258 2 2
  260 1 1
  274 200 200
  275 50 50
  276 19 19
  277 3 3
  302 194 194
  303 51 51
  304 21 21
  305 4 4
  316 6 6
  317 2 2
  344 9 9
  345 2 2
  346 1 1
//