MassBank Record: PR010017



 (+)-pantothenic acid; GC-EI-TOF; MS; 4 TMS; BP:73 
Mass Spectrum
Chemical Structure
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ACCESSION: PR010017
RECORD_TITLE: (+)-pantothenic acid; GC-EI-TOF; MS; 4 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: (+)-pantothenate CH$NAME: Transferred to D01082 CH$NAME: (+)-pantothenic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C9H16NO5 CH$EXACT_MASS: 218.10285 CH$SMILES: OCC(C)(C)C(O)C(=O)NCCC([O-1])=O CH$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)/p-1/t7-/m0/s1 CH$LINK: CAS 137-08-6 CH$LINK: KEGG C12276
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$CHROMATOGRAPHY: RETENTION_INDEX 1928.9 AC$CHROMATOGRAPHY: RETENTION_TIME 469.132 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C21H48NO5Si4 MS$FOCUSED_ION: DERIVATIVE_MASS 506.26095 MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00di-9410000000-0d12b5b87ccedd1eb851 PK$NUM_PEAK: 176 PK$PEAK: m/z int. rel.int. 60 4 4 61 11 11 62 1 1 63 1 1 65 1 1 66 3 3 67 4 4 69 4 4 70 18 18 71 5 5 72 26 26 73 999 999 74 91 91 75 125 125 76 12 12 77 24 24 78 2 2 79 7 7 80 1 1 81 1 1 82 5 5 83 27 27 84 8 8 85 9 9 86 14 14 87 6 6 88 4 4 89 5 5 90 1 1 91 3 3 92 1 1 93 1 1 94 2 2 95 2 2 96 2 2 97 1 1 98 245 245 99 17 17 100 22 22 101 12 12 102 15 15 103 186 186 104 18 18 105 9 9 108 2 2 110 1 1 111 1 1 112 2 2 113 3 3 114 2 2 115 13 13 116 8 8 117 79 79 118 9 9 119 7 7 120 1 1 124 4 4 125 1 1 126 3 3 127 2 2 128 6 6 129 38 38 130 12 12 131 18 18 132 4 4 133 28 28 134 4 4 135 3 3 140 1 1 141 2 2 142 6 6 143 13 13 144 14 14 145 42 42 146 7 7 147 94 94 148 15 15 149 16 16 150 2 2 151 1 1 154 3 3 155 1 1 156 15 15 157 53 53 158 14 14 159 13 13 160 3 3 161 2 2 163 14 14 164 2 2 165 1 1 166 2 2 168 2 2 169 1 1 170 1 1 171 1 1 172 7 7 173 2 2 174 4 4 175 2 2 176 2 2 177 3 3 180 1 1 182 4 4 183 1 1 184 3 3 185 1 1 186 1 1 187 1 1 188 5 5 189 5 5 190 2 2 191 14 14 192 3 3 193 1 1 198 2 2 200 1 1 201 16 16 202 3 3 203 5 5 204 3 3 205 1 1 207 1 1 214 1 1 216 6 6 217 32 32 218 19 19 219 10 10 220 2 2 221 2 2 226 1 1 228 1 1 230 2 2 231 6 6 232 4 4 233 1 1 242 2 2 244 2 2 245 1 1 246 9 9 247 11 11 248 3 3 249 1 1 258 1 1 260 67 67 261 16 16 262 7 7 263 1 1 272 2 2 273 4 4 274 1 1 275 3 3 291 11 11 292 2 2 293 1 1 300 1 1 314 12 12 315 3 3 316 1 1 318 1 1 333 2 2 334 2 2 335 1 1 362 6 6 363 87 87 364 28 28 365 13 13 366 3 3 402 1 1 403 1 1 404 6 6 405 2 2 406 1 1 420 1 1 492 2 2 493 1 1 //