ACCESSION: MSBNK-Osaka_Univ-OUF00414
RECORD_TITLE: D-(+)-Pantothenic acid; GC-EI-TOF; MS; n TMS; RT:765.743 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: Pantothenate
CH$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$LINK: CHEBI 18701 29032 46905
CH$LINK: CHEMSPIDER 6361
CH$LINK: KEGG C00864 D01082
CH$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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1984.157
AC$CHROMATOGRAPHY: RETENTION_TIME 765.743 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0zfr-0920000000-5f3d78d9671cf3e9e436
PK$NUM_PEAK: 194
PK$PEAK: m/z int. rel.int.
  85 45 45
  86 39 39
  87 29 29
  88 26 26
  89 39 39
  90 6 6
  91 29 29
  92 6 6
  93 4 4
  94 6 6
  95 12 12
  96 10 10
  97 6 6
  98 100 100
  99 28 28
  100 56 56
  101 52 52
  102 99 99
  103 999 999
  104 108 108
  105 59 59
  106 5 5
  107 1 1
  108 4 4
  109 2 2
  110 8 8
  111 6 6
  112 9 9
  113 21 21
  114 10 10
  115 69 69
  116 59 59
  117 655 655
  118 82 82
  119 51 51
  120 6 6
  121 3 3
  122 1 1
  123 1 1
  124 40 40
  125 6 6
  126 5 5
  127 10 10
  128 34 34
  129 223 223
  130 79 79
  131 76 76
  132 18 18
  133 94 94
  134 15 15
  135 13 13
  136 3 3
  137 1 1
  138 4 4
  139 1 1
  140 5 5
  141 9 9
  142 10 10
  143 109 109
  144 123 123
  145 94 94
  146 46 46
  147 217 217
  148 38 38
  149 55 55
  150 9 9
  151 5 5
  152 1 1
  153 3 3
  154 6 6
  155 6 6
  156 23 23
  157 430 430
  158 89 89
  159 248 248
  160 41 41
  161 16 16
  162 7 7
  163 20 20
  164 5 5
  165 3 3
  166 12 12
  167 2 2
  168 5 5
  169 3 3
  170 10 10
  171 7 7
  172 20 20
  173 12 12
  174 13 13
  175 9 9
  176 15 15
  177 9 9
  178 3 3
  179 1 1
  180 1 1
  182 3 3
  183 2 2
  184 8 8
  185 7 7
  186 10 10
  187 5 5
  188 16 16
  189 5 5
  190 4 4
  191 14 14
  192 3 3
  193 2 2
  196 1 1
  197 1 1
  198 6 6
  199 2 2
  200 5 5
  201 341 341
  202 55 55
  203 43 43
  204 12 12
  205 7 7
  206 2 2
  207 1 1
  212 5 5
  213 1 1
  214 3 3
  215 2 2
  216 3 3
  217 29 29
  218 23 23
  219 11 11
  220 4 4
  221 2 2
  226 2 2
  227 3 3
  228 5 5
  229 1 1
  230 4 4
  231 8 8
  232 3 3
  233 5 5
  234 2 2
  235 1 1
  236 1 1
  240 8 8
  241 2 2
  242 6 6
  243 2 2
  244 5 5
  245 2 2
  246 24 24
  247 161 161
  248 39 39
  249 16 16
  250 3 3
  251 1 1
  256 3 3
  257 1 1
  258 3 3
  259 4 4
  260 4 4
  261 53 53
  262 17 17
  263 7 7
  264 2 2
  273 3 3
  274 3 3
  275 10 10
  276 5 5
  277 1 1
  288 1 1
  289 1 1
  290 6 6
  291 357 357
  292 87 87
  293 36 36
  294 6 6
  295 1 1
  302 5 5
  303 2 2
  316 3 3
  317 1 1
  318 1 1
  330 12 12
  331 4 4
  332 7 7
  333 2 2
  334 1 1
  348 1 1
  349 1 1
  363 1 1
  364 1 1
  419 4 4
  420 40 40
  421 19 19
  422 9 9
  423 2 2
//