ACCESSION: MSBNK-Kazusa-KZ000114
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_P000058

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 863.287 sec

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

PK$SPLASH: splash10-0002-0941000000-f1dfda3e9abc7cfb6b2a
PK$NUM_PEAK: 206
PK$PEAK: m/z int. rel.int.
  82 4 4
  83 9 9
  84 12 12
  85 15 15
  86 5 5
  87 17 17
  88 9 9
  89 12 12
  90 3 3
  91 3 3
  92 3 3
  93 22 22
  94 3 3
  95 21 21
  96 5 5
  97 25 25
  98 6 6
  99 69 69
  100 9 9
  101 24 24
  102 7 7
  103 34 34
  104 6 6
  105 11 11
  106 2 2
  107 2 2
  108 1 1
  109 1 1
  110 1 1
  111 35 35
  112 4 4
  113 14 14
  114 5 5
  115 85 85
  116 35 35
  117 62 62
  118 9 9
  119 19 19
  120 2 2
  121 3 3
  123 1 1
  124 1 1
  125 2 2
  126 2 2
  127 5 5
  128 2 2
  129 136 136
  130 17 17
  131 106 106
  132 21 21
  133 180 180
  134 30 30
  135 24 24
  136 2 2
  137 1 1
  138 1 1
  139 18 18
  140 3 3
  141 32 32
  142 6 6
  143 69 69
  144 10 10
  145 10 10
  146 4 4
  147 999 999
  148 165 165
  149 187 187
  150 26 26
  151 16 16
  152 2 2
  153 1 1
  154 1 1
  155 4 4
  156 3 3
  157 24 24
  158 4 4
  159 7 7
  160 1 1
  161 4 4
  162 2 2
  163 21 21
  164 3 3
  165 2 2
  169 12 12
  170 3 3
  171 15 15
  172 4 4
  173 7 7
  174 2 2
  175 4 4
  176 1 1
  177 3 3
  183 152 152
  184 26 26
  185 40 40
  186 5 5
  187 3 3
  188 1 1
  189 13 13
  190 10 10
  191 15 15
  192 3 3
  193 4 4
  194 1 1
  195 1 1
  197 1 1
  199 1 1
  200 1 1
  201 9 9
  202 1 1
  203 2 2
  204 6 6
  205 7 7
  206 2 2
  207 19 19
  208 4 4
  209 3 3
  210 1 1
  211 129 129
  212 24 24
  213 28 28
  214 4 4
  215 25 25
  216 5 5
  217 41 41
  218 9 9
  219 7 7
  220 1 1
  221 69 69
  222 18 18
  223 10 10
  224 2 2
  225 1 1
  227 1 1
  228 1 1
  229 25 25
  230 8 8
  231 38 38
  232 8 8
  233 5 5
  234 1 1
  235 1 1
  237 1 1
  241 2 2
  243 4 4
  244 4 4
  245 5 5
  246 2 2
  247 1 1
  248 1 1
  256 5 5
  257 100 100
  258 25 25
  259 23 23
  260 5 5
  261 2 2
  271 1 1
  272 19 19
  273 404 404
  274 113 113
  275 57 57
  276 11 11
  277 2 2
  278 1 1
  284 2 2
  285 15 15
  286 4 4
  287 5 5
  288 1 1
  291 1 1
  300 2 2
  301 5 5
  302 3 3
  303 11 11
  304 8 8
  305 16 16
  306 7 7
  307 3 3
  308 1 1
  317 1 1
  318 1 1
  319 5 5
  320 2 2
  321 1 1
  322 1 1
  331 4 4
  332 3 3
  333 5 5
  334 2 2
  335 2 2
  346 20 20
  347 70 70
  348 23 23
  349 12 12
  350 4 4
  351 1 1
  362 13 13
  363 13 13
  364 2 2
  365 1 1
  374 24 24
  375 49 49
  376 19 19
  377 9 9
  378 2 2
  464 13 13
//