ACCESSION: MSBNK-Osaka_Univ-OUF01004
RECORD_TITLE: L-Isoleucine; GC-EI-QQ; MS; 2 TBDMS; RT:654.3 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$NAME: L-Isoleucine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₃NO₂
CH$EXACT_MASS: 131.09463
CH$SMILES: CC[C@H](C)[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
CH$LINK: CAS 73-32-5
CH$LINK: CHEBI 17191
CH$LINK: KEGG C00407
CH$LINK: KNAPSACK C00001374
CH$LINK: NIKKAJI J2.818E
CH$LINK: PUBCHEM 3697
CH$LINK: INCHIKEY AGPKZVBTJJNPAG-WHFBIAKZSA-N
CH$LINK: COMPTOX DTXSID1047441

AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7894A series GC system, Agilent Technologies
AC$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 1713.931
AC$CHROMATOGRAPHY: RETENTION_TIME 654.3 sec
AC$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$SPLASH: splash10-0udi-2392000000-74cca1eb265b8e3d7f43
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  55 1 1
  56 2 2
  57 7 7
  58 3 3
  59 16 16
  60 3 3
  61 1 1
  68 1 1
  69 6 6
  73 235 235
  74 24 24
  75 27 27
  76 2 2
  77 1 1
  79 1 1
  80 3 3
  82 1 1
  83 1 1
  84 2 2
  85 5 5
  86 9 9
  87 3 3
  88 3 3
  96 3 3
  97 2 2
  98 2 2
  99 7 7
  100 4 4
  101 2 2
  102 2 2
  103 22 22
  104 2 2
  105 4 4
  107 3 3
  112 2 2
  113 2 2
  114 9 9
  115 21 21
  116 4 4
  117 8 8
  118 3 3
  119 5 5
  122 4 4
  126 2 2
  128 19 19
  129 3 3
  130 4 4
  131 6 6
  132 21 21
  133 41 41
  134 8 8
  135 4 4
  142 27 27
  143 18 18
  144 12 12
  145 11 11
  147 186 186
  148 32 32
  149 19 19
  150 2 2
  156 2 2
  157 2 2
  158 2 2
  159 5 5
  160 17 17
  161 9 9
  162 3 3
  170 33 33
  171 8 8
  172 3 3
  173 3 3
  174 5 5
  175 2 2
  176 1 1
  184 8 8
  185 3 3
  186 2 2
  188 4 4
  189 12 12
  190 3 3
  191 2 2
  198 6 6
  200 999 999
  201 176 176
  202 50 50
  203 6 6
  212 2 2
  216 11 11
  217 3 3
  218 6 6
  219 2 2
  228 1 1
  230 1 1
  244 1 1
  245 5 5
  246 2 2
  258 1 1
  272 1 1
  274 206 206
  275 53 53
  276 20 20
  277 4 4
  302 287 287
  303 75 75
  304 29 29
  305 5 5
  316 7 7
  317 2 2
  330 1 1
  344 8 8
  345 2 2
//