ACCESSION: MSBNK-Osaka_Univ-OUF00154
RECORD_TITLE: D-3-Phenyllactic acid; GC-EI-TOF; MS; n TMS; RT:592.988 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$NAME: D-3-Phenyllactic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₁₀O₃
CH$EXACT_MASS: 166.06299
CH$SMILES: OC(=O)C(O)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1
CH$LINK: CAS 103-82-2
CH$LINK: CHEBI 30745
CH$LINK: CHEMSPIDER 10181341
CH$LINK: INCHIKEY VOXXWSYKYCBWHO-MRVPVSSYSA-N
CH$LINK: COMPTOX DTXSID70904708

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$CHROMATOGRAPHY: RETENTION_INDEX 1582.536
AC$CHROMATOGRAPHY: RETENTION_TIME 592.988 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0007-0910000000-ee61dd1edcb64a115835
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  85 9 9
  86 3 3
  87 15 15
  88 4 4
  89 30 30
  90 12 12
  91 258 258
  92 34 34
  93 6 6
  95 3 3
  97 3 3
  98 1 1
  99 4 4
  100 1 1
  101 22 22
  102 28 28
  103 116 116
  104 87 87
  105 33 33
  106 4 4
  107 6 6
  108 1 1
  109 1 1
  111 1 1
  113 4 4
  114 1 1
  115 29 29
  116 12 12
  117 38 38
  118 12 12
  119 29 29
  120 8 8
  121 28 28
  122 4 4
  123 2 2
  126 7 7
  127 2 2
  128 2 2
  129 7 7
  130 2 2
  131 128 128
  132 21 21
  133 149 149
  134 22 22
  135 37 37
  136 5 5
  137 5 5
  140 3 3
  141 1 1
  142 1 1
  143 3 3
  144 1 1
  145 13 13
  146 4 4
  147 999 999
  148 163 163
  149 91 91
  150 11 11
  151 5 5
  152 1 1
  159 6 6
  160 1 1
  161 43 43
  162 8 8
  163 30 30
  164 6 6
  165 2 2
  175 8 8
  176 5 5
  177 21 21
  178 11 11
  179 3 3
  190 25 25
  191 23 23
  192 30 30
  193 885 885
  194 152 152
  195 44 44
  196 5 5
  197 1 1
  203 1 1
  204 7 7
  205 55 55
  206 13 13
  207 5 5
  217 1 1
  219 70 70
  220 189 189
  221 40 40
  222 11 11
  223 2 2
  235 4 4
  236 1 1
  251 3 3
  252 1 1
  253 1 1
  267 72 72
  268 29 29
  269 11 11
  270 2 2
  279 1 1
  295 46 46
  296 13 13
  297 5 5
  298 1 1
//