MassBank Record: OUF00257

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Glycolic acid; GC-EI-TOF; MS; n TMS; RT:298.444 sec

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: OUF00257
RECORD_TITLE: Glycolic acid; GC-EI-TOF; MS; n TMS; RT:298.444 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$NAME: Glycolic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C2H4O3
CH$EXACT_MASS: 76.016040000000003828972694464027881622314453125
CH$SMILES: OCC(O)=O
CH$IUPAC: InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
CH$LINK: CAS 79-14-1
CH$LINK: CHEBI 17497 29805
CH$LINK: CHEMSPIDER 737
CH$LINK: COMPTOX DTXSID0025363
CH$LINK: INCHIKEY AEMRFAOFKBGASW-UHFFFAOYSA-N
CH$LINK: KEGG C00160 C03547
CH$LINK: LIPIDMAPS LMFA01050148
CH$LINK: PUBCHEM 3698251 757

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$CHROMATOGRAPHY: RETENTION_INDEX 1067.513
AC$CHROMATOGRAPHY: RETENTION_TIME 298.444 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-0900000000-ed8b8e4a9e2556ea02e2
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  85 2 2
  86 2 2
  87 16 16
  88 46 46
  89 23 23
  90 4 4
  91 2 2
  92 1 1
  93 1 1
  95 11 11
  96 1 1
  99 2 2
  100 1 1
  101 15 15
  102 14 14
  103 59 59
  104 9 9
  105 15 15
  106 2 2
  107 1 1
  113 3 3
  115 17 17
  116 8 8
  117 43 43
  118 7 7
  119 14 14
  120 2 2
  121 1 1
  129 1 1
  130 2 2
  131 49 49
  132 9 9
  133 113 113
  134 17 17
  135 9 9
  136 1 1
  145 1 1
  146 2 2
  147 999 999
  148 164 164
  149 98 98
  150 12 12
  151 4 4
  161 58 58
  162 11 11
  163 5 5
  175 1 1
  176 2 2
  177 151 151
  178 37 37
  179 15 15
  180 2 2
  190 5 5
  191 1 1
  192 1 1
  205 109 109
  206 20 20
  207 10 10
  208 1 1
//