ACCESSION: MSBNK-Osaka_Univ-OUF00139
RECORD_TITLE: Citramalic acid; GC-EI-TOF; MS; n TMS; RT:532.894 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$NAME: Citramalic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₈O₅
CH$EXACT_MASS: 148.03717
CH$SMILES: C[C@@](CC(=O)O)(C(=O)O)O
CH$IUPAC: InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1
CH$LINK: CAS 6236-10-8
CH$LINK: CHEBI 15586 30934
CH$LINK: CHEMSPIDER 388822
CH$LINK: KEGG C02612
CH$LINK: PUBCHEM CID:439766
CH$LINK: INCHIKEY XFTRTWQBIOMVPK-RXMQYKEDSA-N
CH$LINK: COMPTOX DTXSID80331440

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$CHROMATOGRAPHY: RETENTION_INDEX 1461.733
AC$CHROMATOGRAPHY: RETENTION_TIME 532.894 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-0930000000-e46aab99c9bbabf7ea4f
PK$NUM_PEAK: 202
PK$PEAK: m/z int. rel.int.
  85 146 146
  86 10 10
  87 15 15
  88 4 4
  89 15 15
  91 1 1
  94 1 1
  95 3 3
  97 4 4
  98 7 7
  99 24 24
  100 5 5
  101 20 20
  102 4 4
  103 23 23
  104 5 5
  105 14 14
  106 2 2
  107 3 3
  108 1 1
  110 1 1
  111 3 3
  112 2 2
  113 9 9
  114 1 1
  115 320 320
  116 49 49
  117 122 122
  118 16 16
  119 23 23
  120 1 1
  121 1 1
  122 5 5
  123 1 1
  125 3 3
  127 3 3
  128 1 1
  129 25 25
  130 8 8
  131 82 82
  132 14 14
  133 195 195
  134 36 36
  135 30 30
  136 6 6
  137 4 4
  139 1 1
  141 6 6
  142 3 3
  143 52 52
  144 12 12
  145 34 34
  146 7 7
  147 999 999
  148 171 171
  149 195 195
  150 28 28
  151 18 18
  152 4 4
  154 2 2
  155 4 4
  156 4 4
  157 45 45
  158 6 6
  159 11 11
  160 2 2
  161 5 5
  162 1 1
  163 77 77
  164 12 12
  165 10 10
  166 3 3
  167 2 2
  169 3 3
  173 4 4
  175 5 5
  176 4 4
  177 5 5
  178 3 3
  179 2 2
  182 2 2
  184 2 2
  185 65 65
  186 12 12
  187 4 4
  188 3 3
  189 58 58
  190 23 23
  191 23 23
  192 4 4
  193 4 4
  194 1 1
  196 1 1
  197 1 1
  199 2 2
  200 2 2
  201 2 2
  202 1 1
  203 84 84
  204 28 28
  205 24 24
  206 4 4
  207 8 8
  208 1 1
  209 1 1
  210 1 1
  215 6 6
  216 5 5
  217 55 55
  218 18 18
  219 10 10
  221 44 44
  222 13 13
  223 9 9
  224 5 5
  225 3 3
  226 1 1
  227 1 1
  229 2 2
  231 76 76
  232 20 20
  233 54 54
  234 13 13
  235 5 5
  236 2 2
  237 5 5
  238 4 4
  239 1 1
  240 2 2
  243 1 1
  245 2 2
  246 5 5
  247 431 431
  248 96 96
  249 47 47
  250 10 10
  251 1 1
  252 1 1
  256 2 2
  259 102 102
  260 28 28
  261 16 16
  262 6 6
  263 1 1
  267 2 2
  268 1 1
  269 1 1
  274 1 1
  275 2 2
  276 2 2
  277 11 11
  278 4 4
  279 2 2
  282 1 1
  284 1 1
  286 2 2
  288 2 2
  293 1 1
  295 1 1
  299 1 1
  300 1 1
  303 1 1
  305 7 7
  306 4 4
  307 5 5
  308 2 2
  309 3 3
  311 1 1
  321 39 39
  322 25 25
  323 12 12
  324 6 6
  333 3 3
  334 2 2
  338 3 3
  341 3 3
  347 1 1
  348 2 2
  349 39 39
  350 14 14
  351 8 8
  352 2 2
  367 1 1
  370 1 1
  375 1 1
  376 1 1
  384 1 1
  388 1 1
  391 1 1
  395 1 1
  398 2 2
  407 1 1
  417 2 2
  421 1 1
  426 3 3
  434 1 1
  435 1 1
  455 1 1
  463 1 1
  474 2 2
  476 1 1
  478 1 1
//