MassBank Record: OUF00154



 D-3-Phenyllactic acid; GC-EI-TOF; MS; n TMS; RT:592.988 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00154
RECORD_TITLE: D-3-Phenyllactic acid; GC-EI-TOF; MS; n TMS; RT:592.988 sec
DATE: 2016.01.19 (2010.05.20, 2013.04.24)
AUTHORS: Tsujimoto Yengineering department, Osaka Univ., Tsugawa Hengineering department, Osaka Univ., Bamba Tengineering department, Osaka Univ., Fukusaki Eengineering department, Osaka Univ., 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
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 //