ACCESSION: MSBNK-RIKEN-PR010003
RECORD_TITLE: Citric acid; GC-EI-TOF; MS; 4 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Citric acid
CH$NAME: 2-Hydroxytricarballylic acid
CH$NAME: Citrate
CH$NAME: 2-Hydroxy-1,2,3-propanetricarboxylic 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$LINK: CHEBI 30769
CH$LINK: CHEMPDB CIT
CH$LINK: KEGG C00158
CH$LINK: NIKKAJI J2.824J
CH$LINK: PUBCHEM 3458
CH$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$CHROMATOGRAPHY: RETENTION_INDEX 1803.9
AC$CHROMATOGRAPHY: RETENTION_TIME 443.194 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C18H40O7Si4
MS$FOCUSED_ION: DERIVATIVE_MASS 480.18511
MS$FOCUSED_ION: DERIVATIVE_TYPE 4 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9531000000-b6fd7d038634694f0873
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
  60 4 4
  61 12 12
  62 1 1
  63 2 2
  65 2 2
  66 9 9
  67 78 78
  68 1 1
  69 10 10
  70 6 6
  71 5 5
  72 36 36
  73 999 999
  74 88 88
  75 124 124
  76 11 11
  77 25 25
  78 2 2
  79 4 4
  81 1 1
  82 1 1
  83 3 3
  84 2 2
  85 3 3
  86 1 1
  87 3 3
  88 2 2
  89 3 3
  92 1 1
  93 4 4
  95 7 7
  96 1 1
  97 6 6
  98 1 1
  99 18 18
  100 2 2
  101 6 6
  102 2 2
  103 9 9
  104 1 1
  105 2 2
  111 10 10
  112 1 1
  113 3 3
  114 1 1
  115 23 23
  116 10 10
  117 18 18
  118 2 2
  119 5 5
  127 1 1
  129 40 40
  130 5 5
  131 31 31
  132 5 5
  133 59 59
  134 8 8
  135 7 7
  139 6 6
  141 10 10
  142 2 2
  143 23 23
  144 3 3
  145 3 3
  146 1 1
  147 383 383
  148 60 60
  149 62 62
  150 8 8
  151 4 4
  155 1 1
  156 1 1
  157 7 7
  158 1 1
  159 2 2
  161 2 2
  163 6 6
  164 1 1
  169 4 4
  170 1 1
  171 5 5
  172 1 1
  173 3 3
  175 1 1
  177 1 1
  183 45 45
  184 7 7
  185 14 14
  186 2 2
  187 1 1
  189 5 5
  190 4 4
  191 5 5
  192 1 1
  193 1 1
  201 3 3
  203 1 1
  204 3 3
  205 3 3
  206 1 1
  207 8 8
  208 1 1
  209 1 1
  211 63 63
  212 10 10
  213 11 11
  214 1 1
  215 9 9
  216 2 2
  217 16 16
  218 3 3
  219 2 2
  221 25 25
  222 6 6
  223 3 3
  229 7 7
  230 2 2
  231 13 13
  232 2 2
  233 1 1
  243 1 1
  244 1 1
  245 2 2
  257 27 27
  258 6 6
  259 6 6
  260 1 1
  272 1 1
  273 243 243
  274 54 54
  275 24 24
  276 3 3
  285 6 6
  286 1 1
  287 2 2
  301 4 4
  302 1 1
  303 5 5
  304 2 2
  305 12 12
  306 3 3
  307 2 2
  319 3 3
  320 1 1
  331 1 1
  333 2 2
  334 1 1
  346 1 1
  347 43 43
  348 13 13
  349 7 7
  350 1 1
  362 1 1
  363 35 35
  364 11 11
  365 5 5
  366 1 1
  374 1 1
  375 31 31
  376 10 10
  377 5 5
  378 1 1
  464 1 1
  465 16 16
  466 6 6
  467 3 3
  468 1 1
//