ACCESSION: MSBNK-Osaka_Univ-OUF00438
RECORD_TITLE: Pyrophosphoric acid; GC-EI-TOF; MS; n TMS; RT:422.743 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$NAME: Pyrophosphate
CH$NAME: Pyrophosphoric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: H₄O₇P₂
CH$EXACT_MASS: 177.94323
CH$SMILES: OP(O)(=O)OP(O)(O)=O
CH$IUPAC: InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)
CH$LINK: CAS 2466-09-3
CH$LINK: CHEBI 18361 29888 32598 33017 33018 33019
CH$LINK: CHEMSPIDER 996
CH$LINK: KEGG C00013
CH$LINK: PUBCHEM CID:1023
CH$LINK: INCHIKEY XPPKVPWEQAFLFU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4075035

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$CHROMATOGRAPHY: RETENTION_INDEX 1262.812
AC$CHROMATOGRAPHY: RETENTION_TIME 422.743 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-0972000000-a80f120dd426991d6eff
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
  85 10 10
  86 2 2
  87 19 19
  88 6 6
  89 25 25
  90 4 4
  91 17 17
  92 5 5
  93 5 5
  94 1 1
  95 1 1
  96 3 3
  97 1 1
  98 3 3
  99 2 2
  100 1 1
  101 4 4
  102 6 6
  103 79 79
  104 17 17
  105 46 46
  106 8 8
  107 27 27
  108 3 3
  109 8 8
  113 4 4
  115 86 86
  116 13 13
  117 41 41
  118 8 8
  119 62 62
  120 10 10
  121 47 47
  122 6 6
  123 21 21
  124 1 1
  125 1 1
  126 2 2
  129 2 2
  131 55 55
  132 12 12
  133 353 353
  134 52 52
  135 134 134
  136 17 17
  137 72 72
  138 8 8
  139 7 7
  143 1 1
  145 6 6
  146 1 1
  147 98 98
  148 16 16
  149 15 15
  150 5 5
  151 60 60
  152 7 7
  153 10 10
  154 1 1
  159 1 1
  161 4 4
  162 1 1
  163 16 16
  164 4 4
  165 31 31
  166 8 8
  167 28 28
  168 5 5
  169 3 3
  175 3 3
  176 4 4
  177 19 19
  178 8 8
  179 21 21
  180 7 7
  181 74 74
  182 13 13
  183 26 26
  184 7 7
  185 3 3
  186 1 1
  187 1 1
  189 30 30
  190 8 8
  191 112 112
  192 27 27
  193 138 138
  194 27 27
  195 34 34
  196 7 7
  197 10 10
  198 2 2
  199 1 1
  200 1 1
  201 1 1
  202 1 1
  203 2 2
  204 1 1
  205 22 22
  206 6 6
  207 125 125
  208 27 27
  209 22 22
  210 7 7
  211 234 234
  212 37 37
  213 20 20
  214 2 2
  215 1 1
  221 12 12
  222 2 2
  223 3 3
  224 1 1
  225 68 68
  226 12 12
  227 21 21
  228 3 3
  229 1 1
  239 2 2
  253 5 5
  254 2 2
  255 4 4
  256 1 1
  267 5 5
  268 3 3
  269 10 10
  270 4 4
  271 1 1
  283 58 58
  284 21 21
  285 10 10
  286 2 2
  297 1 1
  298 15 15
  299 999 999
  300 259 259
  301 142 142
  302 27 27
  303 7 7
  304 1 1
  305 1 1
  306 1 1
  307 1 1
  308 1 1
  310 1 1
  313 4 4
  314 171 171
  315 46 46
  316 24 24
  317 4 4
  318 1 1
//