ACCESSION: MSBNK-Osaka_Univ-OUF00013
RECORD_TITLE: 2,3-Bisphospho-glyceric acid; GC-EI-TOF; MS; n TMS; RT:498.359 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$NAME: 2,3-Bisphospho-glycerate
CH$NAME: 2,3-Bisphospho-glyceric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃H₈O₁₀P₂
CH$EXACT_MASS: 265.95927
CH$SMILES: OC(=O)C(COP(O)(O)=O)OP(O)(O)=O
CH$IUPAC: InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)
CH$LINK: CAS 14438-19-8
CH$LINK: CHEBI 19324 28907 341273
CH$LINK: CHEMSPIDER 60
CH$LINK: KEGG C03339
CH$LINK: PUBCHEM CID:61
CH$LINK: INCHIKEY XOHUEYCVLUUEJJ-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$CHROMATOGRAPHY: RETENTION_INDEX 1395.630
AC$CHROMATOGRAPHY: RETENTION_TIME 498.359 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-003r-0940000000-a32fb7c822f78401289a
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
  85 17 17
  86 24 24
  87 24 24
  88 49 49
  89 62 62
  90 21 21
  91 5 5
  92 4 4
  93 1 1
  94 6 6
  95 2 2
  96 2 2
  97 3 3
  98 21 21
  99 16 16
  100 67 67
  101 35 35
  102 125 125
  103 412 412
  104 59 59
  105 32 32
  106 3 3
  107 1 1
  110 4 4
  111 6 6
  112 18 18
  113 24 24
  114 54 54
  115 46 46
  116 57 57
  117 62 62
  118 17 17
  119 23 23
  120 4 4
  121 3 3
  124 1 1
  125 2 2
  126 4 4
  127 9 9
  128 268 268
  129 340 340
  130 75 75
  131 65 65
  132 37 37
  133 141 141
  134 29 29
  135 21 21
  136 3 3
  137 2 2
  138 1 1
  139 1 1
  140 4 4
  141 2 2
  142 41 41
  143 21 21
  144 506 506
  145 80 80
  146 37 37
  147 387 387
  148 79 79
  149 100 100
  150 15 15
  151 7 7
  156 6 6
  157 3 3
  158 9 9
  159 3 3
  160 2 2
  161 3 3
  162 2 2
  163 4 4
  164 1 1
  170 1 1
  172 5 5
  173 1 1
  174 2 2
  175 2 2
  176 6 6
  177 6 6
  178 2 2
  179 1 1
  185 1 1
  186 3 3
  187 3 3
  188 9 9
  189 141 141
  190 35 35
  191 17 17
  192 3 3
  193 1 1
  195 1 1
  199 1 1
  200 4 4
  201 3 3
  202 3 3
  203 117 117
  204 45 45
  205 126 126
  206 44 44
  207 16 16
  208 3 3
  209 1 1
  215 3 3
  216 4 4
  217 35 35
  218 16 16
  219 7 7
  220 1 1
  221 4 4
  222 1 1
  223 1 1
  230 2 2
  232 5 5
  233 13 13
  234 999 999
  235 216 216
  236 94 94
  237 15 15
  238 3 3
  239 1 1
  249 1 1
//