ACCESSION: MSBNK-Osaka_Univ-OUF01009
RECORD_TITLE: L-Phenylalanine; GC-EI-QQ; MS; 2 TBDMS; RT:803.76 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$NAME: L-Phenylalanine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₁₁NO₂
CH$EXACT_MASS: 165.07898
CH$SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
CH$LINK: CAS 63-91-2
CH$LINK: CHEBI 17295
CH$LINK: KEGG C00079
CH$LINK: KNAPSACK C00001386
CH$LINK: NIKKAJI J9.175H
CH$LINK: PUBCHEM CID:6140
CH$LINK: INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N
CH$LINK: COMPTOX DTXSID4040763

AC$INSTRUMENT: Agilent 7000B QqQMS, Agilent; Agilent 7899A series GC system, Agilent Technologies
AC$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 2082.194
AC$CHROMATOGRAPHY: RETENTION_TIME 803.76 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$FOCUSED_ION: DERIVATIVE_FORM C21H39NO2Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 393.25193
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TBDMS
MS$DATA_PROCESSING: WHOLE MassHunter (Agilent)

PK$SPLASH: splash10-0ul9-3659000000-b85be4e71798e2fdc47b
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
  55 2 2
  56 3 3
  57 14 14
  58 8 8
  59 30 30
  60 4 4
  61 3 3
  65 4 4
  66 1 1
  70 1 1
  73 658 658
  74 61 61
  75 72 72
  76 5 5
  77 5 5
  78 2 2
  79 1 1
  83 2 2
  84 4 4
  85 9 9
  86 6 6
  87 6 6
  88 3 3
  89 3 3
  91 41 41
  92 5 5
  93 2 2
  97 2 2
  98 1 1
  99 11 11
  100 9 9
  101 4 4
  102 6 6
  103 51 51
  104 14 14
  105 8 8
  107 2 2
  112 2 2
  113 3 3
  115 68 68
  116 12 12
  117 21 21
  118 11 11
  119 13 13
  120 30 30
  121 16 16
  122 2 2
  123 1 1
  124 1 1
  126 6 6
  127 1 1
  128 9 9
  129 5 5
  130 30 30
  132 89 89
  133 98 98
  134 21 21
  135 25 25
  136 4 4
  137 1 1
  139 34 34
  142 31 31
  143 6 6
  144 4 4
  145 20 20
  147 466 466
  148 83 83
  149 48 48
  150 6 6
  151 2 2
  155 1 1
  156 2 2
  157 2 2
  158 4 4
  159 11 11
  160 84 84
  161 21 21
  162 40 40
  163 7 7
  164 2 2
  172 4 4
  173 6 6
  174 13 13
  175 6 6
  176 41 41
  177 45 45
  178 22 22
  179 6 6
  180 1 1
  186 2 2
  187 2 2
  188 10 10
  189 30 30
  190 7 7
  191 3 3
  193 4 4
  194 3 3
  195 7 7
  196 1 1
  202 9 9
  204 49 49
  205 15 15
  206 7 7
  207 4 4
  209 2 2
  216 10 10
  218 33 33
  219 8 8
  220 4 4
  221 1 1
  222 2 2
  230 1 1
  231 1 1
  232 5 5
  234 999 999
  235 207 207
  236 54 54
  237 7 7
  245 32 32
  246 12 12
  247 4 4
  248 1 1
  250 2 2
  258 1 1
  262 2 2
  278 3 3
  279 1 1
  287 3 3
  302 935 935
  303 245 245
  304 96 96
  305 16 16
  306 3 3
  308 337 337
  309 96 96
  310 34 34
  311 6 6
  312 1 1
  318 1 1
  336 348 348
  337 100 100
  338 38 38
  339 8 8
  340 1 1
  350 11 11
  351 3 3
  378 18 18
  379 5 5
  380 2 2
//