ACCESSION: MSBNK-RIKEN-PR010159
RECORD_TITLE: Glycolic acid; GC-EI-TOF; MS; 2 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$NAME: Glycolic acid
CH$NAME: Glycolate
CH$NAME: Hydroxyacetic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂H₄O₃
CH$EXACT_MASS: 76.01604
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 29805
CH$LINK: KEGG C00160
CH$LINK: NIKKAJI J1.494J
CH$LINK: PUBCHEM 3460
CH$LINK: INCHIKEY AEMRFAOFKBGASW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0025363

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$CHROMATOGRAPHY: RETENTION_INDEX 1068
AC$CHROMATOGRAPHY: RETENTION_TIME 266.632 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C8H20O3Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 220.0951
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00dj-9600000000-8bafc88c7bf4e90fb5e8
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  60 17 17
  61 26 26
  62 3 3
  63 3 3
  65 1 1
  66 197 197
  67 17 17
  69 1 1
  70 6 6
  71 10 10
  72 41 41
  73 999 999
  74 90 90
  75 102 102
  76 9 9
  77 36 36
  78 4 4
  79 12 12
  81 29 29
  82 1 1
  84 2 2
  85 2 2
  87 14 14
  88 34 34
  89 19 19
  90 3 3
  91 1 1
  92 1 1
  93 1 1
  95 5 5
  99 1 1
  101 9 9
  102 11 11
  103 42 42
  104 5 5
  105 11 11
  106 1 1
  107 1 1
  113 1 1
  115 12 12
  116 3 3
  117 27 27
  118 3 3
  119 8 8
  120 1 1
  130 1 1
  131 32 32
  132 5 5
  133 70 70
  134 10 10
  135 5 5
  146 2 2
  147 630 630
  148 102 102
  149 60 60
  150 7 7
  151 2 2
  161 33 33
  162 5 5
  163 2 2
  174 8 8
  175 1 1
  176 1 1
  177 104 104
  178 17 17
  179 7 7
  180 1 1
  190 2 2
  205 61 61
  206 11 11
  207 5 5
//