MassBank Record: OUF00316



 L-(-)-Mandelic acid; GC-EI-TOF; MS; n TMS; RT:537.621 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00316
RECORD_TITLE: L-(-)-Mandelic acid; GC-EI-TOF; MS; n TMS; RT:537.621 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$NAME: L-Mandelic acid CH$NAME: L-(-)-Mandelic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C8H8O3 CH$EXACT_MASS: 152.04734 CH$SMILES: OC(=O)[C@H](O)c(c1)cccc1 CH$IUPAC: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1 CH$LINK: CAS 611-71-2 CH$LINK: CHEBI 17656 32382 CH$LINK: CHEMSPIDER 11420 CH$LINK: KEGG C01983 CH$LINK: PUBCHEM 11914 CH$LINK: INCHIKEY IWYDHOAUDWTVEP-SSDOTTSWSA-N
AC$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 1470.823 AC$CHROMATOGRAPHY: RETENTION_TIME 537.621 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-004i-0900000000-bf406a068b57bcc07ca2 PK$NUM_PEAK: 75 PK$PEAK: m/z int. rel.int. 85 2 2 86 1 1 87 7 7 88 2 2 89 50 50 90 54 54 91 32 32 92 3 3 93 4 4 95 2 2 97 1 1 99 1 1 101 2 2 102 4 4 103 22 22 104 23 23 105 81 81 106 17 17 107 9 9 108 1 1 109 1 1 111 3 3 112 1 1 113 1 1 115 10 10 116 2 2 117 19 19 118 21 21 119 34 34 120 5 5 121 9 9 122 1 1 123 2 2 129 1 1 131 32 32 132 6 6 133 54 54 134 9 9 135 21 21 136 3 3 137 6 6 138 1 1 143 1 1 145 9 9 146 3 3 147 382 382 148 68 68 149 100 100 150 14 14 151 4 4 159 1 1 161 4 4 162 1 1 163 55 55 164 17 17 165 12 12 166 2 2 177 7 7 178 3 3 179 999 999 180 176 176 181 53 53 182 5 5 191 1 1 193 2 2 195 1 1 209 2 2 237 1 1 252 2 2 253 71 71 254 20 20 255 8 8 256 1 1 281 9 9 282 2 2 //