ACCESSION: MSBNK-RIKEN-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$FORMULA: C₉H₁₇NO₅
CH$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$CHROMATOGRAPHY: RETENTION_INDEX 1982.8
AC$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
//