ACCESSION: MSBNK-Osaka_Univ-OUF01017
RECORD_TITLE: L-Tyrosine; GC-EI-QQ; MS; 3 TBDMS; RT:984.36 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$NAME: L-Tyrosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₁₁NO₃
CH$EXACT_MASS: 181.07389
CH$SMILES: OC(=O)C(N)Cc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
CH$LINK: CAS 60-18-4
CH$LINK: CHEBI 17895
CH$LINK: KEGG C00082
CH$LINK: KNAPSACK C00001397
CH$LINK: NIKKAJI J9.173A
CH$LINK: PUBCHEM 3382
CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N
CH$LINK: COMPTOX DTXSID1023730

AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7907A series GC system, Agilent Technologies
AC$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 2622.02
AC$CHROMATOGRAPHY: RETENTION_TIME 984.36 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C27H56NO3Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 526.35679
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)

PK$SPLASH: splash10-0udi-3319000000-1d3d28a67f82366fff22
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
  55 2 2
  56 5 5
  57 6 6
  58 3 3
  59 12 12
  60 1 1
  61 1 1
  73 389 389
  74 36 36
  75 42 42
  76 3 3
  77 6 6
  78 2 2
  79 4 4
  81 1 1
  84 1 1
  85 4 4
  86 3 3
  87 3 3
  88 2 2
  89 2 2
  90 1 1
  91 8 8
  96 3 3
  97 1 1
  99 7 7
  100 6 6
  101 2 2
  102 2 2
  103 13 13
  104 3 3
  105 4 4
  107 11 11
  108 1 1
  113 1 1
  115 37 37
  116 7 7
  117 8 8
  118 5 5
  119 6 6
  121 2 2
  124 2 2
  126 1 1
  128 5 5
  129 3 3
  130 5 5
  131 7 7
  132 27 27
  133 37 37
  134 9 9
  135 8 8
  137 1 1
  142 22 22
  143 4 4
  144 3 3
  145 7 7
  146 12 12
  147 134 134
  148 25 25
  149 25 25
  150 4 4
  151 6 6
  153 3 3
  156 1 1
  158 2 2
  159 4 4
  160 30 30
  161 9 9
  162 6 6
  163 10 10
  164 7 7
  165 13 13
  166 3 3
  172 2 2
  173 3 3
  174 5 5
  175 4 4
  176 7 7
  177 9 9
  178 3 3
  179 8 8
  180 1 1
  182 1 1
  186 1 1
  188 5 5
  189 11 11
  190 5 5
  191 6 6
  192 9 9
  193 6 6
  194 1 1
  195 1 1
  202 6 6
  203 2 2
  204 14 14
  206 3 3
  207 29 29
  208 6 6
  209 6 6
  216 3 3
  217 2 2
  218 18 18
  219 6 6
  221 53 53
  222 14 14
  223 6 6
  224 1 1
  231 1 1
  232 1 1
  233 3 3
  234 4 4
  235 2 2
  236 1 1
  237 2 2
  239 2 2
  244 4 4
  245 21 21
  246 6 6
  247 3 3
  248 3 3
  249 2 2
  250 5 5
  251 3 3
  252 1 1
  260 4 4
  261 2 2
  262 1 1
  265 3 3
  266 3 3
  267 2 2
  277 1 1
  278 1 1
  281 4 4
  282 1 1
  287 2 2
  288 1 1
  290 1 1
  292 3 3
  294 1 1
  302 999 999
  303 255 255
  304 101 101
  305 19 19
  306 6 6
  307 10 10
  308 5 5
  309 2 2
  322 2 2
  334 3 3
  348 2 2
  364 51 51
  365 18 18
  366 7 7
  438 20 20
  439 9 9
  440 5 5
  466 43 43
  467 18 18
  468 8 8
  469 2 2
  480 1 1
  508 4 4
  509 1 1
//