ACCESSION: MSBNK-Osaka_Univ-OUF00275
RECORD_TITLE: Imidazolelactic acid; GC-EI-TOF; MS; n TMS; RT:723.004 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$NAME: Imidazolelactate
CH$NAME: Imidazolelactic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₈N₂O₃
CH$EXACT_MASS: 156.05349
CH$SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)O
CH$IUPAC: InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1
CH$LINK: CAS 14403-45-3
CH$LINK: CHEBI 16373
CH$LINK: CHEMSPIDER 389128
CH$LINK: KEGG C03817
CH$LINK: PUBCHEM CID:440129
CH$LINK: INCHIKEY ACZFBYCNAVEFLC-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID30331470

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$CHROMATOGRAPHY: RETENTION_INDEX 1877.014
AC$CHROMATOGRAPHY: RETENTION_TIME 723.004 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0zfr-0940000000-0cea2d536b8ec4bf89f3
PK$NUM_PEAK: 186
PK$PEAK: m/z int. rel.int.
  85 23 23
  86 8 8
  87 11 11
  88 2 2
  89 6 6
  91 1 1
  92 6 6
  93 11 11
  94 6 6
  95 6 6
  96 8 8
  97 11 11
  98 22 22
  99 12 12
  100 12 12
  101 12 12
  102 33 33
  103 24 24
  104 4 4
  105 10 10
  106 5 5
  107 6 6
  108 4 4
  109 4 4
  110 8 8
  111 13 13
  112 16 16
  113 10 10
  114 3 3
  115 13 13
  116 6 6
  117 20 20
  118 4 4
  119 13 13
  120 6 6
  121 19 19
  122 3 3
  123 2 2
  124 15 15
  125 11 11
  126 13 13
  127 5 5
  128 3 3
  129 5 5
  130 21 21
  131 53 53
  132 13 13
  133 73 73
  134 13 13
  135 13 13
  136 5 5
  137 10 10
  138 5 5
  139 8 8
  140 9 9
  141 3 3
  142 4 4
  143 5 5
  144 3 3
  145 2 2
  146 1 1
  147 362 362
  148 61 61
  149 36 36
  150 6 6
  151 27 27
  152 11 11
  153 999 999
  154 169 169
  155 53 53
  156 10 10
  157 5 5
  158 5 5
  159 2 2
  161 1 1
  163 3 3
  164 3 3
  165 20 20
  166 20 20
  167 73 73
  168 14 14
  169 7 7
  170 5 5
  171 2 2
  172 2 2
  173 1 1
  174 1 1
  175 4 4
  177 2 2
  179 5 5
  180 27 27
  181 13 13
  182 11 11
  183 34 34
  184 15 15
  185 6 6
  186 1 1
  189 1 1
  190 11 11
  191 6 6
  192 2 2
  193 11 11
  194 4 4
  195 6 6
  196 2 2
  197 3 3
  198 3 3
  199 3 3
  200 2 2
  204 9 9
  205 2 2
  206 1 1
  207 4 4
  209 3 3
  210 11 11
  211 13 13
  212 7 7
  213 4 4
  214 1 1
  215 1 1
  217 1 1
  219 3 3
  220 1 1
  223 5 5
  224 1 1
  225 12 12
  226 31 31
  227 33 33
  228 13 13
  229 4 4
  230 2 2
  237 10 10
  238 3 3
  239 70 70
  240 25 25
  241 17 17
  242 5 5
  243 1 1
  251 1 1
  252 1 1
  253 9 9
  254 8 8
  255 543 543
  256 142 142
  257 59 59
  258 11 11
  259 2 2
  266 1 1
  267 51 51
  268 23 23
  269 11 11
  270 3 3
  271 1 1
  281 6 6
  282 110 110
  283 35 35
  284 16 16
  285 4 4
  286 1 1
  292 23 23
  293 7 7
  294 4 4
  295 1 1
  301 1 1
  312 1 1
  313 16 16
  314 8 8
  315 7 7
  316 1 1
  318 1 1
  327 4 4
  328 3 3
  329 38 38
  330 25 25
  331 13 13
  332 4 4
  333 1 1
  356 3 3
  357 58 58
  358 26 26
  359 12 12
  360 3 3
  371 1 1
  372 12 12
  373 6 6
  374 2 2
//