ACCESSION: MSBNK-Kazusa-KZ000058
RECORD_TITLE: Malonic acid; GC-EI-TOF; MS; 2 TMS; BP:147
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01589_P000077

CH$NAME: Malonic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃H₄O₄
CH$EXACT_MASS: 104.01096
CH$SMILES: OC(=O)CC(O)=O
CH$IUPAC: InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
CH$LINK: CAS 141-82-2
CH$LINK: KEGG C00383
CH$LINK: INCHIKEY OFOBLEOULBTSOW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7021659

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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1302.0
AC$CHROMATOGRAPHY: RETENTION_TIME 568.813 sec

MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0002-1900000000-a1463432c138c328557d
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  83 1 1
  84 2 2
  85 6 6
  86 2 2
  87 31 31
  88 16 16
  89 10 10
  90 2 2
  91 2 2
  92 1 1
  93 6 6
  95 2 2
  98 2 2
  99 118 118
  100 12 12
  101 42 42
  102 11 11
  103 23 23
  104 4 4
  105 13 13
  106 1 1
  107 1 1
  109 25 25
  110 2 2
  113 4 4
  114 1 1
  115 27 27
  116 15 15
  117 33 33
  118 5 5
  119 7 7
  131 43 43
  132 7 7
  133 55 55
  134 7 7
  135 4 4
  143 32 32
  144 3 3
  145 2 2
  146 1 1
  147 999 999
  148 169 169
  149 93 93
  150 10 10
  151 2 2
  158 1 1
  159 2 2
  162 2 2
  173 7 7
  174 1 1
  189 11 11
  190 2 2
  191 2 2
  204 3 3
  217 11 11
  218 2 2
  219 1 1
  233 107 107
  234 21 21
  235 9 9
  236 1 1
  248 13 13
  249 2 2
  250 1 1
//