MassBank Record: KZ000066



 D-(+)-Pantothenic acid; GC-EI-TOF; MS; x TMS; BP:103 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000066
RECORD_TITLE: D-(+)-Pantothenic acid; GC-EI-TOF; MS; x TMS; BP:103
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_01638_P000067

CH$NAME: (+)-Pantothenic acid CH$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$LINK: KEGG C00864 CH$LINK: INCHIKEY GHOKWGTUZJEAQD-ZETCQYMHSA-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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS AC$CHROMATOGRAPHY: RETENTION_INDEX 2070.2 AC$CHROMATOGRAPHY: RETENTION_TIME 948.144 sec
MS$FOCUSED_ION: BASE_PEAK 103 MS$FOCUSED_ION: DERIVATIVE_TYPE x TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0udi-0920000000-9785638e8fe83ade2497 PK$NUM_PEAK: 189 PK$PEAK: m/z int. rel.int. 82 21 21 83 64 64 84 23 23 85 49 49 86 34 34 87 23 23 88 22 22 89 32 32 90 4 4 91 27 27 92 4 4 93 4 4 94 5 5 95 10 10 96 8 8 97 4 4 98 75 75 99 25 25 100 49 49 101 48 48 102 100 100 103 999 999 104 111 111 105 56 56 106 4 4 107 1 1 108 3 3 109 2 2 110 6 6 111 5 5 112 8 8 113 19 19 114 8 8 115 73 73 116 53 53 117 627 627 118 79 79 119 47 47 120 5 5 121 2 2 122 1 1 123 1 1 124 40 40 125 6 6 126 4 4 127 9 9 128 26 26 129 215 215 130 69 69 131 67 67 132 15 15 133 74 74 134 11 11 135 10 10 136 1 1 137 1 1 138 3 3 139 1 1 140 4 4 141 7 7 142 8 8 143 94 94 144 111 111 145 84 84 146 41 41 147 187 187 148 31 31 149 46 46 150 6 6 151 4 4 152 1 1 153 2 2 154 5 5 155 5 5 156 22 22 157 416 416 158 84 84 159 257 257 160 40 40 161 15 15 162 6 6 163 19 19 164 4 4 165 2 2 166 11 11 167 1 1 168 5 5 169 2 2 170 8 8 171 6 6 172 18 18 173 10 10 174 12 12 175 6 6 176 15 15 177 7 7 178 2 2 179 1 1 180 1 1 182 2 2 183 1 1 184 7 7 185 5 5 186 9 9 187 3 3 188 13 13 189 3 3 190 2 2 191 11 11 192 2 2 193 1 1 196 1 1 198 6 6 199 2 2 200 5 5 201 334 334 202 54 54 203 39 39 204 12 12 205 6 6 206 2 2 207 1 1 212 3 3 213 1 1 214 3 3 215 1 1 216 2 2 217 29 29 218 20 20 219 10 10 220 3 3 221 1 1 226 1 1 227 2 2 228 4 4 229 1 1 230 3 3 231 6 6 232 3 3 233 4 4 234 2 2 235 1 1 240 6 6 241 1 1 242 5 5 243 1 1 244 5 5 245 1 1 246 24 24 247 148 148 248 34 34 249 14 14 250 2 2 256 2 2 258 2 2 259 3 3 260 3 3 261 39 39 262 12 12 263 4 4 264 1 1 273 2 2 274 2 2 275 6 6 276 3 3 277 1 1 288 1 1 290 4 4 291 270 270 292 64 64 293 27 27 294 4 4 295 1 1 300 1 1 302 4 4 303 1 1 316 2 2 330 13 13 331 3 3 332 5 5 333 1 1 348 1 1 363 1 1 364 1 1 419 3 3 420 34 34 421 13 13 422 6 6 423 1 1 //