MassBank Record: KZ000076



 Taurine; GC-EI-TOF; MS; 3 TMS; BP:147 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000076
RECORD_TITLE: Taurine; GC-EI-TOF; MS; 3 TMS; BP:147
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_01677_P000105

CH$NAME: Taurine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C2H7NO3S CH$EXACT_MASS: 125.01466 CH$SMILES: NCCS(O)(=O)=O CH$IUPAC: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) CH$LINK: CAS 107-35-7 CH$LINK: KEGG C00245 CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3021304
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 1768.0 AC$CHROMATOGRAPHY: RETENTION_TIME 821.862 sec
MS$FOCUSED_ION: BASE_PEAK 147 MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0032-1901000000-5373a9d32fa1f29b8012 PK$NUM_PEAK: 145 PK$PEAK: m/z int. rel.int. 82 2 2 83 5 5 84 19 19 85 30 30 86 275 275 87 51 51 88 21 21 89 14 14 90 4 4 91 4 4 92 4 4 93 34 34 94 3 3 95 15 15 96 2 2 97 2 2 98 15 15 99 20 20 100 532 532 101 81 81 102 55 55 103 38 38 104 9 9 105 16 16 106 3 3 107 3 3 108 2 2 109 1 1 110 1 1 111 1 1 112 2 2 113 39 39 114 120 120 115 59 59 116 52 52 117 63 63 118 13 13 119 36 36 120 5 5 121 4 4 122 7 7 123 9 9 124 2 2 125 1 1 126 1 1 127 1 1 128 3 3 129 14 14 130 282 282 131 139 139 132 49 49 133 398 398 134 59 59 135 35 35 136 4 4 137 5 5 138 1 1 139 1 1 140 1 1 141 1 1 142 3 3 143 2 2 144 5 5 145 4 4 146 35 35 147 999 999 148 169 169 149 95 95 150 11 11 151 8 8 152 8 8 153 15 15 154 2 2 155 1 1 156 3 3 157 1 1 158 13 13 159 3 3 160 96 96 161 18 18 162 8 8 163 1 1 164 1 1 165 4 4 170 1 1 171 2 2 172 92 92 173 20 20 174 400 400 175 75 75 176 34 34 177 5 5 178 1 1 180 2 2 181 1 1 182 1 1 186 1 1 187 6 6 188 211 211 189 43 43 190 19 19 191 5 5 192 1 1 193 1 1 194 1 1 195 4 4 196 12 12 197 3 3 198 1 1 204 6 6 205 3 3 206 1 1 207 1 1 209 2 2 210 3 3 211 21 21 212 4 4 213 2 2 225 133 133 226 24 24 227 18 18 228 2 2 229 1 1 238 94 94 239 17 17 240 13 13 241 3 3 242 1 1 246 1 1 248 37 37 249 10 10 250 4 4 252 4 4 253 1 1 254 4 4 255 1 1 262 1 1 324 1 1 325 18 18 326 519 519 327 150 150 328 97 97 329 21 21 330 7 7 331 1 1 //

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