ACCESSION: MSBNK-Kazusa-KZ000115
RECORD_TITLE: Citric acid; GC-EI-TOF; MS; 4 TMS; BP:147
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_05016_P000059

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: KEGG C00158
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 864.787 sec

MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-006t-0952000000-ba3a1a80815f65afd05c
PK$NUM_PEAK: 211
PK$PEAK: m/z int. rel.int.
  83 3 3
  84 4 4
  85 3 3
  86 2 2
  87 4 4
  88 4 4
  89 2 2
  93 1 1
  95 14 14
  96 3 3
  97 15 15
  98 5 5
  99 45 45
  100 4 4
  101 15 15
  102 4 4
  103 21 21
  104 3 3
  105 9 9
  108 1 1
  110 1 1
  111 31 31
  112 3 3
  113 8 8
  114 3 3
  115 51 51
  116 20 20
  117 45 45
  118 4 4
  119 15 15
  121 2 2
  125 1 1
  126 1 1
  127 3 3
  128 1 1
  129 48 48
  130 7 7
  131 58 58
  132 7 7
  133 119 119
  134 16 16
  135 18 18
  136 2 2
  137 2 2
  139 16 16
  140 1 1
  141 35 35
  142 8 8
  143 83 83
  144 10 10
  145 8 8
  146 3 3
  147 999 999
  148 176 176
  149 144 144
  150 24 24
  151 10 10
  153 1 1
  154 1 1
  155 3 3
  156 2 2
  157 21 21
  158 3 3
  159 7 7
  161 7 7
  162 2 2
  163 18 18
  164 3 3
  165 3 3
  169 12 12
  170 2 2
  171 16 16
  172 4 4
  173 10 10
  174 1 1
  175 5 5
  177 4 4
  179 1 1
  183 112 112
  184 17 17
  185 31 31
  186 6 6
  187 2 2
  189 11 11
  190 8 8
  191 12 12
  192 3 3
  193 3 3
  196 1 1
  199 1 1
  201 7 7
  202 2 2
  203 2 2
  204 7 7
  205 11 11
  206 3 3
  207 17 17
  208 3 3
  209 1 1
  211 124 124
  212 22 22
  213 24 24
  214 5 5
  215 18 18
  216 8 8
  217 28 28
  218 5 5
  219 4 4
  220 2 2
  221 57 57
  222 10 10
  223 7 7
  224 2 2
  226 1 1
  228 1 1
  229 8 8
  230 5 5
  231 17 17
  232 6 6
  233 3 3
  234 1 1
  237 1 1
  241 1 1
  242 1 1
  243 2 2
  244 3 3
  245 3 3
  246 1 1
  255 1 1
  256 1 1
  257 43 43
  258 11 11
  259 12 12
  260 3 3
  261 2 2
  263 1 1
  265 1 1
  267 1 1
  271 2 2
  272 7 7
  273 629 629
  274 124 124
  275 62 62
  276 8 8
  277 2 2
  279 1 1
  285 23 23
  286 6 6
  287 8 8
  288 1 1
  289 2 2
  290 1 1
  291 2 2
  292 1 1
  293 2 2
  295 1 1
  301 10 10
  302 3 3
  303 15 15
  304 7 7
  305 32 32
  306 7 7
  307 7 7
  308 1 1
  309 1 1
  310 1 1
  311 1 1
  312 1 1
  315 1 1
  318 2 2
  319 7 7
  320 1 1
  321 2 2
  323 1 1
  324 1 1
  329 1 1
  330 1 1
  331 4 4
  332 2 2
  333 10 10
  334 3 3
  335 2 2
  336 1 1
  337 1 1
  345 1 1
  346 3 3
  347 170 170
  348 48 48
  349 31 31
  350 4 4
  351 1 1
  362 2 2
  363 144 144
  364 47 47
  365 23 23
  366 5 5
  367 1 1
  373 1 1
  374 7 7
  375 37 37
  376 9 9
  377 6 6
  421 1 1
  422 1 1
  437 1 1
  438 1 1
  464 5 5
  465 71 71
  466 24 24
  467 7 7
  468 2 2
//