ACCESSION: MSBNK-Kazusa-KZ000066
RECORD_TITLE: D-(+)-Pantothenic acid; GC-EI-TOF; MS; x TMS; BP:103
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, 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
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$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
//