ACCESSION: MSBNK-Osaka_Univ-OUF00253
RECORD_TITLE: Glyceric acid; GC-EI-TOF; MS; n TMS; RT:455.644 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$NAME: Glyceric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃H₆O₄
CH$EXACT_MASS: 106.02661
CH$SMILES: OC[C@@H](O)C(O)=O
CH$IUPAC: InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1
CH$LINK: CAS 473-81-4
CH$LINK: CHEBI 16659 32398
CH$LINK: CHEMSPIDER 388334
CH$LINK: KEGG C00258
CH$LINK: PUBCHEM CID:439194
CH$LINK: INCHIKEY RBNPOMFGQQGHHO-UWTATZPHSA-N

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$CHROMATOGRAPHY: RETENTION_INDEX 1318.943
AC$CHROMATOGRAPHY: RETENTION_TIME 455.644 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0f6t-0910000000-52b917dbc684454452ae
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  85 17 17
  86 5 5
  87 23 23
  88 18 18
  89 69 69
  90 7 7
  91 4 4
  92 2 2
  93 3 3
  95 2 2
  97 1 1
  98 1 1
  99 13 13
  100 4 4
  101 147 147
  102 433 433
  103 442 442
  104 56 56
  105 34 34
  106 3 3
  107 2 2
  113 5 5
  114 1 1
  115 37 37
  116 49 49
  117 260 260
  118 29 29
  119 47 47
  120 6 6
  121 4 4
  127 1 1
  129 21 21
  130 130 130
  131 101 101
  132 21 21
  133 442 442
  134 63 63
  135 47 47
  136 5 5
  137 2 2
  142 6 6
  143 12 12
  144 4 4
  145 6 6
  146 3 3
  147 999 999
  148 157 157
  149 98 98
  150 11 11
  151 7 7
  152 1 1
  157 1 1
  159 4 4
  160 1 1
  161 4 4
  162 1 1
  163 12 12
  164 2 2
  165 1 1
  173 6 6
  174 1 1
  175 45 45
  176 8 8
  177 25 25
  178 4 4
  179 2 2
  189 563 563
  190 119 119
  191 63 63
  192 9 9
  193 3 3
  203 2 2
  204 18 18
  205 121 121
  206 25 25
  207 16 16
  208 3 3
  209 1 1
  217 42 42
  218 8 8
  219 16 16
  220 3 3
  221 19 19
  222 4 4
  223 2 2
  231 1 1
  232 3 3
  233 1 1
  265 2 2
  266 1 1
  279 2 2
  291 2 2
  292 187 187
  293 58 58
  294 28 28
  295 6 6
  296 1 1
  306 1 1
  307 46 46
  308 14 14
  309 7 7
  310 1 1
  322 6 6
  323 2 2
//