ACCESSION: MSBNK-Kazusa-KZ000018
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_01448_P000106

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 1853.9
AC$CHROMATOGRAPHY: RETENTION_TIME 859.263 sec

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

PK$SPLASH: splash10-0002-0941000000-c310fda0e6a19bf6ae40
PK$NUM_PEAK: 213
PK$PEAK: m/z int. rel.int.
  82 4 4
  83 11 11
  84 12 12
  85 15 15
  86 5 5
  87 18 18
  88 10 10
  89 12 12
  90 2 2
  91 3 3
  92 4 4
  93 18 18
  94 3 3
  95 22 22
  96 7 7
  97 27 27
  98 8 8
  99 86 86
  100 11 11
  101 27 27
  102 9 9
  103 38 38
  104 6 6
  105 13 13
  106 1 1
  107 1 1
  108 1 1
  109 1 1
  110 1 1
  111 36 36
  112 5 5
  113 15 15
  114 6 6
  115 77 77
  116 34 34
  117 62 62
  118 8 8
  119 19 19
  120 2 2
  121 3 3
  123 1 1
  124 1 1
  125 3 3
  126 2 2
  127 5 5
  128 3 3
  129 110 110
  130 15 15
  131 94 94
  132 16 16
  133 181 181
  134 26 26
  135 21 21
  136 2 2
  137 1 1
  138 1 1
  139 15 15
  140 3 3
  141 33 33
  142 6 6
  143 67 67
  144 9 9
  145 9 9
  146 3 3
  147 999 999
  148 169 169
  149 180 180
  150 24 24
  151 13 13
  152 1 1
  153 1 1
  154 1 1
  155 4 4
  156 4 4
  157 25 25
  158 4 4
  159 8 8
  160 1 1
  161 6 6
  162 2 2
  163 20 20
  164 3 3
  165 2 2
  169 14 14
  170 3 3
  171 18 18
  172 6 6
  173 11 11
  174 2 2
  175 5 5
  176 1 1
  177 5 5
  178 1 1
  179 1 1
  183 145 145
  184 23 23
  185 43 43
  186 6 6
  187 4 4
  188 1 1
  189 14 14
  190 11 11
  191 15 15
  192 3 3
  193 4 4
  194 1 1
  195 1 1
  197 1 1
  199 2 2
  200 1 1
  201 9 9
  202 2 2
  203 3 3
  204 7 7
  205 10 10
  206 2 2
  207 23 23
  208 5 5
  209 3 3
  211 158 158
  212 25 25
  213 30 30
  214 4 4
  215 28 28
  216 7 7
  217 43 43
  218 8 8
  219 6 6
  220 1 1
  221 70 70
  222 16 16
  223 9 9
  224 1 1
  225 1 1
  228 1 1
  229 21 21
  230 7 7
  231 37 37
  232 8 8
  233 5 5
  234 1 1
  235 1 1
  241 2 2
  243 3 3
  244 4 4
  245 5 5
  246 2 2
  247 1 1
  256 2 2
  257 68 68
  258 16 16
  259 16 16
  260 3 3
  261 1 1
  271 1 1
  272 8 8
  273 518 518
  274 121 121
  275 54 54
  276 9 9
  277 2 2
  285 18 18
  286 4 4
  287 7 7
  288 2 2
  289 1 1
  291 2 2
  292 1 1
  293 1 1
  301 9 9
  302 3 3
  303 14 14
  304 6 6
  305 30 30
  306 9 9
  307 6 6
  308 1 1
  309 1 1
  318 1 1
  319 7 7
  320 2 2
  321 1 1
  331 3 3
  332 2 2
  333 7 7
  334 2 2
  335 1 1
  346 7 7
  347 90 90
  348 30 30
  349 16 16
  350 4 4
  351 1 1
  362 4 4
  363 55 55
  364 18 18
  365 8 8
  366 1 1
  373 1 1
  374 7 7
  375 74 74
  376 24 24
  377 13 13
  378 3 3
  379 1 1
  421 1 1
  422 1 1
  437 1 1
  464 5 5
  465 23 23
  466 11 11
  467 5 5
  468 1 1
//