MassBank Record: OUF00221



 D-(-)-alpha-Phenylglycine; GC-EI-TOF; MS; n TMS; RT:560.909 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00221
RECORD_TITLE: D-(-)-alpha-Phenylglycine; GC-EI-TOF; MS; n TMS; RT:560.909 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$NAME: D-(-)-a-Phenylglycine CH$NAME: D-(-)-alpha-Phenylglycine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C13H12N2O4S CH$EXACT_MASS: 292.05178 CH$SMILES: Cc(c2)ccc(c2)NS(=O)(=O)c(c1)cc(cc1)N(=O)=O CH$IUPAC: InChI=1S/C13H12N2O4S/c1-10-5-7-11(8-6-10)14-20(18,19)13-4-2-3-12(9-13)15(16)17/h2-9,14H,1H3 CH$LINK: CAS 875-74-1 CH$LINK: CHEBI 405167 CH$LINK: CHEMSPIDER 497028 CH$LINK: PUBCHEM 571647 CH$LINK: INCHIKEY ORIAXWVUHQXKKI-UHFFFAOYSA-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$CHROMATOGRAPHY: RETENTION_INDEX 1516.666 AC$CHROMATOGRAPHY: RETENTION_TIME 560.909 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-004i-0900000000-9d0981c0b7f416c3898c PK$NUM_PEAK: 74 PK$PEAK: m/z int. rel.int. 85 2 2 86 5 5 87 4 4 88 1 1 89 13 13 90 12 12 91 12 12 92 2 2 93 5 5 95 1 1 99 1 1 100 4 4 101 2 2 102 4 4 103 33 33 104 48 48 105 35 35 106 33 33 107 9 9 108 1 1 109 1 1 111 1 1 115 4 4 116 3 3 117 14 14 118 9 9 119 16 16 120 5 5 121 8 8 122 1 1 123 1 1 125 1 1 129 1 1 130 32 32 131 18 18 132 34 34 133 27 27 134 7 7 135 42 42 136 7 7 137 4 4 143 1 1 144 1 1 145 4 4 146 16 16 147 110 110 148 38 38 149 14 14 150 2 2 160 5 5 161 2 2 162 75 75 163 22 22 164 7 7 165 1 1 174 1 1 175 1 1 176 17 17 177 9 9 178 999 999 179 174 174 180 50 50 181 7 7 190 13 13 191 2 2 192 1 1 193 1 1 252 29 29 253 16 16 254 6 6 255 1 1 264 1 1 280 8 8 281 3 3 //