ACCESSION: MSBNK-Osaka_Univ-OUF00436
RECORD_TITLE: Pyridoxine; GC-EI-TOF; MS; n TMS; RT:728.720 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$NAME: Pyridoxine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₁₁NO₃
CH$EXACT_MASS: 169.07389
CH$SMILES: OCc(c1)c(CO)c(O)c(C)n1
CH$IUPAC: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
CH$LINK: CAS 65-23-6
CH$LINK: CHEBI 16709
CH$LINK: CHEMSPIDER 1025
CH$LINK: KEGG C00314
CH$LINK: PUBCHEM CID:1054
CH$LINK: INCHIKEY LXNHXLLTXMVWPM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4023541

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$CHROMATOGRAPHY: RETENTION_INDEX 1890.787
AC$CHROMATOGRAPHY: RETENTION_TIME 728.720 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-001j-0690000000-0581e2b42fa48c1ea498
PK$NUM_PEAK: 186
PK$PEAK: m/z int. rel.int.
  85 17 17
  86 6 6
  87 12 12
  88 4 4
  89 18 18
  90 6 6
  91 30 30
  92 11 11
  93 12 12
  94 7 7
  95 13 13
  96 6 6
  97 16 16
  98 7 7
  99 10 10
  100 5 5
  101 6 6
  102 6 6
  103 39 39
  104 15 15
  105 27 27
  106 93 93
  107 16 16
  108 5 5
  109 13 13
  110 5 5
  111 12 12
  112 2 2
  113 5 5
  114 2 2
  115 19 19
  116 10 10
  117 31 31
  118 19 19
  119 26 26
  120 21 21
  121 12 12
  122 10 10
  123 11 11
  124 5 5
  125 6 6
  126 1 1
  127 2 2
  128 1 1
  129 2 2
  130 14 14
  131 63 63
  132 26 26
  133 141 141
  134 65 65
  135 27 27
  136 15 15
  137 9 9
  138 5 5
  139 5 5
  140 1 1
  141 1 1
  142 1 1
  143 6 6
  144 4 4
  145 4 4
  146 9 9
  147 431 431
  148 88 88
  149 57 57
  150 24 24
  151 12 12
  152 6 6
  153 3 3
  154 1 1
  155 1 1
  156 1 1
  157 4 4
  158 2 2
  159 1 1
  160 4 4
  161 4 4
  162 17 17
  163 9 9
  164 37 37
  165 17 17
  166 15 15
  167 7 7
  168 2 2
  169 2 2
  170 1 1
  171 1 1
  172 2 2
  173 1 1
  174 5 5
  175 4 4
  176 21 21
  177 11 11
  178 35 35
  179 29 29
  180 31 31
  181 16 16
  182 6 6
  183 2 2
  184 1 1
  186 1 1
  188 4 4
  189 4 4
  190 25 25
  191 15 15
  192 71 71
  193 24 24
  194 30 30
  195 12 12
  196 5 5
  197 1 1
  198 1 1
  202 1 1
  203 1 1
  204 10 10
  205 12 12
  206 60 60
  207 50 50
  208 53 53
  209 14 14
  210 5 5
  211 1 1
  218 1 1
  219 1 1
  220 9 9
  221 19 19
  222 86 86
  223 22 22
  224 12 12
  225 2 2
  226 1 1
  232 1 1
  234 2 2
  235 1 1
  236 6 6
  237 2 2
  238 10 10
  239 4 4
  240 3 3
  241 1 1
  248 1 1
  249 1 1
  250 18 18
  251 10 10
  252 56 56
  253 25 25
  254 14 14
  255 3 3
  256 1 1
  264 12 12
  265 13 13
  266 16 16
  267 9 9
  268 4 4
  269 1 1
  278 3 3
  279 8 8
  280 999 999
  281 320 320
  282 137 137
  283 30 30
  284 7 7
  285 2 2
  286 2 2
  287 2 2
  288 2 2
  289 2 2
  290 2 2
  291 2 2
  292 1 1
  293 1 1
  294 11 11
  295 347 347
  296 108 108
  297 51 51
  298 13 13
  299 3 3
  326 2 2
  327 4 4
  328 1 1
  354 1 1
  369 1 1
  370 35 35
  371 15 15
  372 7 7
  373 1 1
//