ACCESSION: MSBNK-RIKEN-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$FORMULA: C₉H₁₇NO₅
CH$EXACT_MASS: 219.111
CH$SMILES: CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
CH$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$LINK: CAS 137-08-6
CH$LINK: KEGG C12276
CH$LINK: PUBCHEM CID:6613
CH$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$CHROMATOGRAPHY: RETENTION_INDEX 1928.9
AC$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
//