ACCESSION: MSBNK-Osaka_Univ-OUF00140
RECORD_TITLE: Citric acid; GC-EI-TOF; MS; n TMS; RT:692.409 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$NAME: Citric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₈O₇
CH$EXACT_MASS: 192.02700
CH$SMILES: OC(=O)CC(O)(CC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
CH$LINK: CAS 77-92-9
CH$LINK: CHEBI 16947 30769 35810 35809 35806 35802
CH$LINK: CHEMSPIDER 305
CH$LINK: KEGG C00158 D00037 D00962 D00966 D00967 D01936 D01992 D01994 D02023 D02120 D02127 D02464 D02877 D03854 D03450 D03405 D03265 D03184 D03128 D00845 D00803 D00774 C12649 D02229 D01781 D01706 D01650 D01576 D01490 D01439 D01435 D01399 D01260 D01232 D01222 D00933
CH$LINK: PUBCHEM CID:311
CH$LINK: INCHIKEY KRKNYBCHXYNGOX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3020332

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$CHROMATOGRAPHY: RETENTION_INDEX 1803.292
AC$CHROMATOGRAPHY: RETENTION_TIME 692.409 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-0951000000-48857e9baebe16d9fc8d
PK$NUM_PEAK: 215
PK$PEAK: m/z int. rel.int.
  85 12 12
  86 5 5
  87 13 13
  88 9 9
  89 10 10
  90 3 3
  91 3 3
  92 4 4
  93 21 21
  94 3 3
  95 25 25
  96 5 5
  97 21 21
  98 6 6
  99 59 59
  100 9 9
  101 21 21
  102 8 8
  103 30 30
  104 5 5
  105 9 9
  106 1 1
  107 1 1
  108 2 2
  109 2 2
  110 1 1
  111 35 35
  112 4 4
  113 12 12
  114 5 5
  115 66 66
  116 32 32
  117 60 60
  118 8 8
  119 17 17
  120 2 2
  121 3 3
  123 1 1
  124 1 1
  125 2 2
  126 2 2
  127 5 5
  128 2 2
  129 104 104
  130 15 15
  131 88 88
  132 16 16
  133 175 175
  134 25 25
  135 21 21
  136 2 2
  137 1 1
  138 1 1
  139 19 19
  140 3 3
  141 30 30
  142 7 7
  143 67 67
  144 9 9
  145 10 10
  146 4 4
  147 999 999
  148 164 164
  149 179 179
  150 24 24
  151 14 14
  152 2 2
  153 1 1
  154 1 1
  155 5 5
  156 4 4
  157 25 25
  158 5 5
  159 8 8
  160 2 2
  161 7 7
  162 2 2
  163 17 17
  164 3 3
  165 2 2
  169 14 14
  170 3 3
  171 18 18
  172 5 5
  173 10 10
  174 2 2
  175 5 5
  176 1 1
  177 5 5
  178 1 1
  179 1 1
  181 1 1
  182 1 1
  183 130 130
  184 20 20
  185 45 45
  186 7 7
  187 4 4
  188 1 1
  189 14 14
  190 12 12
  191 16 16
  192 4 4
  193 4 4
  194 1 1
  195 1 1
  199 2 2
  200 1 1
  201 11 11
  202 2 2
  203 3 3
  204 9 9
  205 10 10
  206 3 3
  207 23 23
  208 5 5
  209 4 4
  211 169 169
  212 27 27
  213 34 34
  214 5 5
  215 28 28
  216 8 8
  217 46 46
  218 9 9
  219 7 7
  220 1 1
  221 71 71
  222 17 17
  223 10 10
  224 2 2
  225 1 1
  227 1 1
  228 1 1
  229 21 21
  230 7 7
  231 36 36
  232 9 9
  233 6 6
  234 1 1
  241 2 2
  242 1 1
  243 4 4
  244 5 5
  245 6 6
  246 2 2
  247 1 1
  256 1 1
  257 72 72
  258 18 18
  259 17 17
  260 4 4
  261 2 2
  271 1 1
  272 6 6
  273 550 550
  274 130 130
  275 59 59
  276 10 10
  277 2 2
  285 21 21
  286 6 6
  287 9 9
  288 2 2
  289 1 1
  291 2 2
  292 1 1
  293 1 1
  301 12 12
  302 3 3
  303 14 14
  304 6 6
  305 30 30
  306 10 10
  307 6 6
  308 2 2
  309 1 1
  318 1 1
  319 7 7
  320 2 2
  321 2 2
  331 4 4
  332 2 2
  333 8 8
  334 3 3
  335 2 2
  336 1 1
  345 1 1
  346 6 6
  347 101 101
  348 35 35
  349 19 19
  350 5 5
  351 1 1
  362 4 4
  363 72 72
  364 27 27
  365 13 13
  366 3 3
  373 1 1
  374 6 6
  375 78 78
  376 30 30
  377 17 17
  378 5 5
  379 2 2
  380 1 1
  421 1 1
  422 1 1
  437 1 1
  464 5 5
  465 29 29
  466 17 17
  467 8 8
  468 3 3
//