ACCESSION: MSBNK-Osaka_Univ-OUF00308
RECORD_TITLE: L-Gulcono-1,4-lactone; GC-EI-TOF; MS; n TMS; RT:737.524 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$NAME: L-Gulcono-1,4-lactone
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₀O₆
CH$EXACT_MASS: 178.04774
CH$SMILES: OCC(O)C(O1)C(O)C(O)C(=O)1
CH$IUPAC: InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2
CH$LINK: CAS 1128-23-0
CH$LINK: CHEBI 170542
CH$LINK: CHEMSPIDER 588
CH$LINK: KEGG C05410
CH$LINK: PUBCHEM CID:608
CH$LINK: INCHIKEY SXZYCXMUPBBULW-UHFFFAOYSA-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$CHROMATOGRAPHY: RETENTION_INDEX 1912.626
AC$CHROMATOGRAPHY: RETENTION_TIME 737.524 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0fr2-0940000000-31530ebc3c9f21fe359d
PK$NUM_PEAK: 214
PK$PEAK: m/z int. rel.int.
  85 22 22
  86 5 5
  87 29 29
  88 14 14
  89 60 60
  90 7 7
  91 5 5
  92 3 3
  93 2 2
  94 3 3
  95 12 12
  96 3 3
  97 142 142
  98 9 9
  99 27 27
  100 5 5
  101 74 74
  102 52 52
  103 397 397
  104 41 41
  105 28 28
  106 3 3
  107 6 6
  108 1 1
  109 3 3
  111 22 22
  112 2 2
  113 19 19
  114 6 6
  115 35 35
  116 36 36
  117 188 188
  118 21 21
  119 37 37
  120 4 4
  121 3 3
  123 1 1
  124 1 1
  125 10 10
  126 2 2
  127 16 16
  128 10 10
  129 250 250
  130 52 52
  131 105 105
  132 18 18
  133 259 259
  134 35 35
  135 28 28
  136 3 3
  137 3 3
  138 1 1
  139 2 2
  141 8 8
  142 18 18
  143 80 80
  144 12 12
  145 16 16
  146 5 5
  147 999 999
  148 137 137
  149 132 132
  150 15 15
  151 11 11
  152 1 1
  153 18 18
  154 2 2
  155 33 33
  156 11 11
  157 47 47
  158 7 7
  159 9 9
  160 1 1
  161 8 8
  162 1 1
  163 9 9
  164 2 2
  165 2 2
  166 1 1
  167 1 1
  168 2 2
  169 36 36
  170 9 9
  171 26 26
  172 4 4
  173 10 10
  175 14 14
  176 3 3
  177 18 18
  178 3 3
  179 2 2
  181 2 2
  183 1 1
  184 1 1
  185 3 3
  186 1 1
  187 4 4
  188 2 2
  189 222 222
  190 51 51
  191 81 81
  192 15 15
  193 23 23
  194 3 3
  195 2 2
  197 23 23
  198 4 4
  199 7 7
  201 9 9
  202 10 10
  203 26 26
  204 200 200
  205 117 117
  206 31 31
  207 21 21
  208 4 4
  209 2 2
  213 2 2
  215 27 27
  216 14 14
  217 461 461
  218 93 93
  219 158 158
  220 41 41
  221 41 41
  222 10 10
  223 2 2
  224 1 1
  227 9 9
  228 2 2
  229 18 18
  230 41 41
  231 27 27
  232 8 8
  233 5 5
  234 1 1
  237 1 1
  241 2 2
  242 2 2
  243 127 127
  244 34 34
  245 44 44
  246 21 21
  247 8 8
  248 2 2
  249 1 1
  255 1 1
  257 5 5
  258 5 5
  259 12 12
  260 3 3
  261 2 2
  262 11 11
  263 2 2
  265 8 8
  266 1 1
  269 3 3
  271 30 30
  272 7 7
  273 5 5
  274 1 1
  275 1 1
  277 3 3
  278 1 1
  279 1 1
  286 1 1
  287 1 1
  289 1 1
  291 7 7
  292 14 14
  293 5 5
  294 2 2
  295 1 1
  303 1 1
  304 5 5
  305 46 46
  306 19 19
  307 11 11
  308 3 3
  317 11 11
  318 15 15
  319 15 15
  320 5 5
  321 2 2
  322 1 1
  331 11 11
  332 25 25
  333 71 71
  334 37 37
  335 29 29
  336 10 10
  337 4 4
  338 1 1
  348 24 24
  349 9 9
  350 5 5
  351 1 1
  360 2 2
  361 39 39
  362 14 14
  363 11 11
  364 3 3
  365 1 1
  376 1 1
  393 1 1
  423 1 1
  451 7 7
  452 4 4
  453 1 1
  465 3 3
  466 30 30
  467 16 16
  468 7 7
  469 2 2
//