ACCESSION: MSBNK-Osaka_Univ-OUF00209
RECORD_TITLE: D-Panose; GC-EI-TOF; MS; n TMS; RT:1289.380 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$NAME: D-Panose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₈H₃₂O₁₆
CH$EXACT_MASS: 504.16903
CH$SMILES: O=CC(O)C(O)C([H])(C(O)CO)OC(O1)C(O)C(O)C(O)C(COC(O2)C(O)C(O)C(O)C(CO)2)1
CH$IUPAC: InChI=1S/C18H32O16/c19-1-5(22)9(24)16(6(23)2-20)34-18-15(30)13(28)11(26)8(33-18)4-31-17-14(29)12(27)10(25)7(3-21)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18+/m0/s1
CH$LINK: CAS 33401-87-5
CH$LINK: CHEBI 7912
CH$LINK: CHEMSPIDER 85233
CH$LINK: PUBCHEM CID:94448
CH$LINK: INCHIKEY ZCLAHGAZPPEVDX-MQHGYYCBSA-N

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$CHROMATOGRAPHY: RETENTION_INDEX 3665.339
AC$CHROMATOGRAPHY: RETENTION_TIME 1289.380 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0uxr-0961000000-afe6fda4e9751606d376
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  87 10 10
  89 72 72
  91 1 1
  97 15 15
  99 4 4
  100 39 39
  101 18 18
  102 7 7
  103 537 537
  104 56 56
  105 19 19
  109 11 11
  110 2 2
  113 23 23
  116 15 15
  117 224 224
  118 11 11
  124 1 1
  126 2 2
  129 454 454
  130 33 33
  131 51 51
  133 144 144
  134 1 1
  135 8 8
  139 3 3
  141 6 6
  142 6 6
  143 78 78
  145 24 24
  147 641 641
  148 75 75
  149 54 54
  155 26 26
  157 91 91
  158 6 6
  159 6 6
  160 62 62
  161 24 24
  163 14 14
  169 205 205
  170 37 37
  171 6 6
  173 12 12
  177 3 3
  183 15 15
  186 2 2
  189 104 104
  190 13 13
  191 141 141
  192 4 4
  193 9 9
  203 26 26
  204 999 999
  205 336 336
  206 111 111
  207 17 17
  208 9 9
  215 10 10
  216 2 2
  217 428 428
  218 122 122
  219 48 48
  221 8 8
  224 5 5
  229 3 3
  231 31 31
  232 23 23
  233 36 36
  243 100 100
  244 17 17
  245 17 17
  259 9 9
  268 2 2
  271 93 93
  272 23 23
  273 9 9
  281 19 19
  282 2 2
  303 2 2
  305 15 15
  306 8 8
  317 2 2
  318 11 11
  319 43 43
  331 3 3
  332 4 4
  349 3 3
  351 1 1
  355 3 3
  360 13 13
  361 377 377
  362 170 170
  363 66 66
  370 1 1
  371 4 4
  388 7 7
  413 3 3
  415 4 4
  448 2 2
  460 1 1
  462 1 1
  470 8 8
  476 1 1
  479 2 2
  487 6 6
//