ACCESSION: MSBNK-Osaka_Univ-OUF00446
RECORD_TITLE: Ribitol; GC-EI-TOF; MS; n TMS; RT:649.743 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$NAME: Ribitol
CH$NAME: Adonitol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₁₂O₅
CH$EXACT_MASS: 152.06847
CH$SMILES: OC([C@H]([C@H]([C@H](CO)O)O)O)
CH$IUPAC: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5-
CH$LINK: CAS 488-81-3
CH$LINK: CHEBI 15963
CH$LINK: CHEMSPIDER 10254628
CH$LINK: INCHIKEY HEBKCHPVOIAQTA-ZXFHETKHSA-N
CH$LINK: KEGG C00474
CH$LINK: KNAPSACK C00001171
CH$LINK: NIKKAJI J6.033J

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$CHROMATOGRAPHY: RETENTION_INDEX 1705.275
AC$CHROMATOGRAPHY: RETENTION_TIME 649.743 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0gba-0940000000-39c5ee90545f38856669
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
  85 15 15
  86 4 4
  87 26 26
  88 25 25
  89 101 101
  90 10 10
  91 5 5
  92 1 1
  93 1 1
  94 2 2
  95 2 2
  96 1 1
  97 7 7
  98 2 2
  99 17 17
  100 3 3
  101 100 100
  102 17 17
  103 882 882
  104 86 86
  105 43 43
  106 3 3
  107 1 1
  109 1 1
  111 11 11
  112 2 2
  113 23 23
  114 5 5
  115 23 23
  116 41 41
  117 366 366
  118 39 39
  119 36 36
  120 4 4
  121 2 2
  125 2 2
  126 2 2
  127 9 9
  128 3 3
  129 446 446
  130 58 58
  131 110 110
  132 17 17
  133 229 229
  134 34 34
  135 21 21
  136 2 2
  137 1 1
  139 1 1
  140 1 1
  141 5 5
  142 9 9
  143 36 36
  144 6 6
  145 15 15
  146 4 4
  147 999 999
  148 159 159
  149 105 105
  150 12 12
  151 6 6
  152 2 2
  153 4 4
  154 1 1
  155 20 20
  156 4 4
  157 83 83
  158 11 11
  159 11 11
  160 2 2
  161 11 11
  162 2 2
  163 15 15
  164 3 3
  165 1 1
  168 1 1
  169 5 5
  170 10 10
  171 9 9
  172 2 2
  173 4 4
  174 2 2
  175 23 23
  176 5 5
  177 12 12
  178 2 2
  179 2 2
  185 1 1
  186 1 1
  187 2 2
  188 1 1
  189 169 169
  190 41 41
  191 77 77
  192 14 14
  193 8 8
  194 1 1
  201 4 4
  202 3 3
  203 46 46
  204 148 148
  205 329 329
  206 71 71
  207 42 42
  208 7 7
  209 3 3
  215 5 5
  216 3 3
  217 805 805
  218 217 217
  219 86 86
  220 16 16
  221 33 33
  222 8 8
  223 5 5
  224 1 1
  229 23 23
  230 7 7
  231 7 7
  232 2 2
  233 1 1
  237 1 1
  242 3 3
  243 48 48
  244 12 12
  245 8 8
  246 1 1
  247 2 2
  249 1 1
  263 1 1
  265 2 2
  277 30 30
  278 13 13
  279 7 7
  280 2 2
  281 1 1
  291 13 13
  292 4 4
  293 2 2
  305 6 6
  306 10 10
  307 89 89
  308 29 29
  309 13 13
  310 3 3
  317 15 15
  318 9 9
  319 152 152
  320 49 49
  321 24 24
  322 5 5
  323 1 1
  331 2 2
  332 31 31
  333 12 12
  334 6 6
  335 1 1
  395 3 3
  396 1 1
  407 1 1
  422 7 7
  423 4 4
  424 1 1
//