MassBank Record: OUF00414



 D-(+)-Pantothenic acid; GC-EI-TOF; MS; n TMS; RT:765.743 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00414
RECORD_TITLE: D-(+)-Pantothenic acid; GC-EI-TOF; MS; n TMS; RT:765.743 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$NAME: Pantothenate CH$NAME: D-(+)-Pantothenic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C9H17NO5 CH$EXACT_MASS: 219.11067 CH$SMILES: OCC(C)(C)[C@@H](O)C(=O)NCCC(O)=O CH$IUPAC: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 CH$LINK: CAS 79-83-4 CH$LINK: CHEBI 18701 29032 46905 CH$LINK: CHEMSPIDER 6361 CH$LINK: KEGG C00864 D01082 CH$LINK: PUBCHEM 6613 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-ZETCQYMHSA-N CH$LINK: COMPTOX DTXSID9023417
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$CHROMATOGRAPHY: RETENTION_INDEX 1984.157 AC$CHROMATOGRAPHY: RETENTION_TIME 765.743 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0zfr-0920000000-5f3d78d9671cf3e9e436 PK$NUM_PEAK: 194 PK$PEAK: m/z int. rel.int. 85 45 45 86 39 39 87 29 29 88 26 26 89 39 39 90 6 6 91 29 29 92 6 6 93 4 4 94 6 6 95 12 12 96 10 10 97 6 6 98 100 100 99 28 28 100 56 56 101 52 52 102 99 99 103 999 999 104 108 108 105 59 59 106 5 5 107 1 1 108 4 4 109 2 2 110 8 8 111 6 6 112 9 9 113 21 21 114 10 10 115 69 69 116 59 59 117 655 655 118 82 82 119 51 51 120 6 6 121 3 3 122 1 1 123 1 1 124 40 40 125 6 6 126 5 5 127 10 10 128 34 34 129 223 223 130 79 79 131 76 76 132 18 18 133 94 94 134 15 15 135 13 13 136 3 3 137 1 1 138 4 4 139 1 1 140 5 5 141 9 9 142 10 10 143 109 109 144 123 123 145 94 94 146 46 46 147 217 217 148 38 38 149 55 55 150 9 9 151 5 5 152 1 1 153 3 3 154 6 6 155 6 6 156 23 23 157 430 430 158 89 89 159 248 248 160 41 41 161 16 16 162 7 7 163 20 20 164 5 5 165 3 3 166 12 12 167 2 2 168 5 5 169 3 3 170 10 10 171 7 7 172 20 20 173 12 12 174 13 13 175 9 9 176 15 15 177 9 9 178 3 3 179 1 1 180 1 1 182 3 3 183 2 2 184 8 8 185 7 7 186 10 10 187 5 5 188 16 16 189 5 5 190 4 4 191 14 14 192 3 3 193 2 2 196 1 1 197 1 1 198 6 6 199 2 2 200 5 5 201 341 341 202 55 55 203 43 43 204 12 12 205 7 7 206 2 2 207 1 1 212 5 5 213 1 1 214 3 3 215 2 2 216 3 3 217 29 29 218 23 23 219 11 11 220 4 4 221 2 2 226 2 2 227 3 3 228 5 5 229 1 1 230 4 4 231 8 8 232 3 3 233 5 5 234 2 2 235 1 1 236 1 1 240 8 8 241 2 2 242 6 6 243 2 2 244 5 5 245 2 2 246 24 24 247 161 161 248 39 39 249 16 16 250 3 3 251 1 1 256 3 3 257 1 1 258 3 3 259 4 4 260 4 4 261 53 53 262 17 17 263 7 7 264 2 2 273 3 3 274 3 3 275 10 10 276 5 5 277 1 1 288 1 1 289 1 1 290 6 6 291 357 357 292 87 87 293 36 36 294 6 6 295 1 1 302 5 5 303 2 2 316 3 3 317 1 1 318 1 1 330 12 12 331 4 4 332 7 7 333 2 2 334 1 1 348 1 1 349 1 1 363 1 1 364 1 1 419 4 4 420 40 40 421 19 19 422 9 9 423 2 2 //

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