MassBank Record: PR010018



 (+)-pantothenic acid; GC-EI-TOF; MS; n TMS; BP:73 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR010018
RECORD_TITLE: (+)-pantothenic acid; GC-EI-TOF; MS; n 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$CHROMATOGRAPHY: RETENTION_INDEX 1982.8 AC$CHROMATOGRAPHY: RETENTION_TIME 479.923 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C{9+3*n}H{16+8*n}NO5Si{n} MS$FOCUSED_ION: DERIVATIVE_MASS 218.10285+72.03953*n MS$FOCUSED_ION: DERIVATIVE_TYPE n TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0fk9-6930000000-776bfbf806a1999d5365 PK$NUM_PEAK: 186 PK$PEAK: m/z int. rel.int. 60 9 9 61 29 29 62 2 2 63 2 2 65 1 1 66 3 3 67 9 9 69 13 13 70 23 23 71 8 8 72 41 41 73 999 999 74 96 96 75 248 248 76 23 23 77 28 28 78 2 2 79 7 7 80 1 1 81 2 2 82 12 12 83 37 37 84 10 10 85 23 23 86 16 16 87 12 12 88 10 10 89 17 17 90 2 2 91 15 15 92 2 2 93 2 2 94 2 2 95 6 6 96 4 4 97 2 2 98 41 41 99 12 12 100 24 24 101 22 22 102 49 49 103 567 567 104 57 57 105 29 29 106 2 2 108 1 1 109 1 1 110 3 3 111 2 2 112 4 4 113 9 9 114 4 4 115 34 34 116 24 24 117 408 408 118 48 48 119 27 27 120 2 2 121 1 1 124 22 22 125 3 3 126 2 2 127 4 4 128 14 14 129 99 99 130 35 35 131 34 34 132 7 7 133 40 40 134 6 6 135 5 5 136 1 1 138 2 2 140 2 2 141 4 4 142 4 4 143 53 53 144 61 61 145 47 47 146 22 22 147 106 106 148 17 17 149 26 26 150 3 3 151 2 2 153 1 1 154 2 2 155 2 2 156 11 11 157 261 261 158 48 48 159 138 138 160 21 21 161 8 8 162 3 3 163 11 11 164 2 2 165 1 1 166 6 6 167 1 1 168 2 2 169 1 1 170 4 4 171 3 3 172 9 9 173 5 5 174 7 7 175 3 3 176 8 8 177 4 4 178 1 1 182 1 1 183 1 1 184 4 4 185 3 3 186 5 5 187 2 2 188 8 8 189 2 2 190 1 1 191 7 7 192 1 1 193 1 1 198 3 3 199 1 1 200 2 2 201 235 235 202 35 35 203 23 23 204 6 6 205 3 3 206 1 1 212 2 2 214 1 1 216 1 1 217 17 17 218 13 13 219 6 6 220 2 2 221 1 1 226 1 1 228 2 2 230 2 2 231 3 3 232 2 2 233 2 2 234 1 1 240 4 4 241 1 1 242 3 3 243 1 1 244 3 3 245 1 1 246 15 15 247 101 101 248 23 23 249 10 10 250 1 1 256 1 1 258 1 1 259 2 2 260 2 2 261 31 31 262 10 10 263 3 3 264 1 1 273 1 1 274 1 1 275 4 4 276 2 2 290 2 2 291 219 219 292 50 50 293 21 21 294 3 3 302 2 2 316 1 1 330 8 8 331 2 2 332 3 3 348 1 1 419 2 2 420 32 32 421 11 11 422 5 5 423 1 1 //