ACCESSION: MSBNK-Osaka_Univ-OUF00160
RECORD_TITLE: D-Arabitol; GC-EI-TOF; MS; n TMS; RT:647.044 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$NAME: D-Arabitol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₁₂O₅
CH$EXACT_MASS: 152.06847
CH$SMILES: C([C@H](C([C@@H](CO)O)O)O)O
CH$IUPAC: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1
CH$LINK: CAS 488-82-4
CH$LINK: CHEBI 18333
CH$LINK: CHEMSPIDER 84971
CH$LINK: INCHIKEY HEBKCHPVOIAQTA-QWWZWVQMSA-N
CH$LINK: COMPTOX DTXSID4045979
CH$LINK: PUBCHEM CID:94154

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$CHROMATOGRAPHY: RETENTION_INDEX 1699.132
AC$CHROMATOGRAPHY: RETENTION_TIME 647.044 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0gba-0940000000-fd0f8e8fa319acbbf301
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
  85 15 15
  86 4 4
  87 26 26
  88 23 23
  89 99 99
  90 11 11
  91 5 5
  92 1 1
  94 2 2
  95 1 1
  96 1 1
  97 6 6
  98 3 3
  99 17 17
  100 3 3
  101 102 102
  102 17 17
  103 998 998
  104 96 96
  105 48 48
  106 3 3
  107 1 1
  109 1 1
  111 10 10
  112 2 2
  113 24 24
  114 4 4
  115 24 24
  116 46 46
  117 365 365
  118 40 40
  119 34 34
  120 4 4
  121 2 2
  125 2 2
  126 2 2
  127 9 9
  128 3 3
  129 430 430
  130 56 56
  131 109 109
  132 17 17
  133 226 226
  134 33 33
  135 22 22
  136 2 2
  137 1 1
  139 1 1
  141 5 5
  142 7 7
  143 37 37
  144 6 6
  145 16 16
  146 5 5
  147 999 999
  148 159 159
  149 106 106
  150 13 13
  151 7 7
  152 1 1
  153 5 5
  154 1 1
  155 17 17
  156 3 3
  157 65 65
  158 9 9
  159 10 10
  160 2 2
  161 10 10
  162 2 2
  163 14 14
  164 2 2
  165 1 1
  167 1 1
  168 1 1
  169 4 4
  170 7 7
  171 10 10
  172 2 2
  173 5 5
  174 2 2
  175 23 23
  176 5 5
  177 14 14
  178 3 3
  179 2 2
  182 1 1
  183 1 1
  185 1 1
  186 1 1
  187 2 2
  188 1 1
  189 118 118
  190 30 30
  191 92 92
  192 18 18
  193 9 9
  194 1 1
  201 3 3
  202 3 3
  203 53 53
  204 148 148
  205 309 309
  206 67 67
  207 40 40
  208 7 7
  209 2 2
  215 5 5
  216 4 4
  217 944 944
  218 236 236
  219 97 97
  220 17 17
  221 34 34
  222 8 8
  223 4 4
  224 1 1
  229 17 17
  230 7 7
  231 6 6
  232 1 1
  233 1 1
  242 3 3
  243 60 60
  244 15 15
  245 9 9
  246 2 2
  247 2 2
  248 1 1
  249 1 1
  263 1 1
  265 2 2
  277 33 33
  278 15 15
  279 7 7
  280 2 2
  291 14 14
  292 5 5
  293 3 3
  305 8 8
  306 15 15
  307 123 123
  308 40 40
  309 18 18
  310 4 4
  317 17 17
  318 9 9
  319 113 113
  320 37 37
  321 17 17
  322 4 4
  323 1 1
  331 1 1
  332 17 17
  333 7 7
  334 3 3
  335 1 1
  395 5 5
  396 2 2
  397 1 1
  409 1 1
  422 3 3
  423 1 1
  424 1 1
//