MassBank Record: KZ000083



 Phenylpyruvic acid; GC-EI-TOF; MS; 1 TMS; BP:89 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000083
RECORD_TITLE: Phenylpyruvic acid; GC-EI-TOF; MS; 1 TMS; BP:89
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01713_P000053

CH$NAME: Phenylpyruvic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C9H8O3 CH$EXACT_MASS: 164.04734 CH$SMILES: OC(=O)C(=O)Cc(c1)cccc1 CH$IUPAC: InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) CH$LINK: CAS 156-06-9 CH$LINK: KEGG C00166 CH$LINK: INCHIKEY BTNMPGBKDVTSJY-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID1042281
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS AC$CHROMATOGRAPHY: RETENTION_INDEX 1833.5 AC$CHROMATOGRAPHY: RETENTION_TIME 851.878 sec
MS$FOCUSED_ION: BASE_PEAK 89 MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00ko-9700000000-1a891469df1de787159b PK$NUM_PEAK: 93 PK$PEAK: m/z int. rel.int. 82 8 8 83 4 4 84 192 192 85 24 24 86 21 21 87 38 38 88 30 30 89 999 999 90 538 538 91 975 975 92 89 89 93 11 11 94 1 1 95 2 2 96 1 1 98 5 5 99 3 3 100 9 9 101 4 4 102 17 17 103 30 30 104 16 16 105 48 48 106 5 5 107 4 4 108 3 3 109 1 1 110 5 5 111 1 1 112 1 1 114 13 13 115 24 24 116 982 982 117 506 506 118 55 55 119 8 8 120 3 3 121 23 23 122 12 12 123 1 1 125 5 5 127 1 1 128 3 3 129 3 3 130 14 14 131 11 11 132 10 10 133 12 12 134 2 2 135 12 12 136 2 2 137 4 4 142 6 6 143 13 13 144 21 21 145 6 6 146 17 17 147 58 58 148 26 26 149 5 5 150 2 2 151 17 17 152 2 2 153 1 1 158 1 1 159 1 1 160 5 5 161 2 2 162 3 3 163 1 1 164 1 1 173 1 1 174 22 22 175 25 25 176 9 9 177 2 2 179 2 2 188 1 1 189 165 165 190 36 36 191 44 44 192 7 7 193 2 2 218 1 1 219 1 1 235 1 1 250 134 134 251 25 25 252 7 7 253 1 1 265 52 52 266 10 10 267 2 2 //

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