ACCESSION: MSBNK-RIKEN-PR010144
RECORD_TITLE: D-(+)-Malic acid; GC-EI-TOF; MS; 3 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$NAME: D-(+)-Malic acid
CH$NAME: D-Malic acid
CH$NAME: D-Malate
CH$NAME: (R)-Malate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₆O₅
CH$EXACT_MASS: 134.02152
CH$SMILES: OC(=O)C[C@H](O)C(O)=O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1
CH$LINK: CAS 636-61-3
CH$LINK: CHEBI 30796
CH$LINK: CHEMPDB DMR
CH$LINK: KEGG C00497
CH$LINK: NIKKAJI J14.674I
CH$LINK: PUBCHEM 3780
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-UWTATZPHSA-N
CH$LINK: COMPTOX DTXSID90892496

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$CHROMATOGRAPHY: RETENTION_INDEX 1478
AC$CHROMATOGRAPHY: RETENTION_TIME 359.242 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C13H30O5Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 350.1401
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9610000000-883e07f52319a029b9f9
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  60 8 8
  61 17 17
  62 1 1
  63 1 1
  66 8 8
  67 2 2
  69 1 1
  70 5 5
  71 8 8
  72 28 28
  73 999 999
  74 86 86
  75 97 97
  76 8 8
  77 17 17
  78 1 1
  79 1 1
  83 2 2
  84 2 2
  85 4 4
  86 1 1
  87 3 3
  88 1 1
  89 2 2
  93 2 2
  99 6 6
  100 1 1
  101 64 64
  102 8 8
  103 9 9
  104 1 1
  105 3 3
  113 1 1
  115 8 8
  116 9 9
  117 38 38
  118 4 4
  119 8 8
  120 1 1
  129 8 8
  130 1 1
  131 27 27
  132 4 4
  133 91 91
  134 13 13
  135 9 9
  136 1 1
  143 15 15
  144 2 2
  145 3 3
  146 1 1
  147 385 385
  148 55 55
  149 37 37
  150 4 4
  151 5 5
  157 1 1
  159 1 1
  161 1 1
  163 1 1
  171 16 16
  172 2 2
  173 3 3
  175 33 33
  176 6 6
  177 12 12
  178 1 1
  185 1 1
  189 42 42
  190 35 35
  191 29 29
  192 7 7
  193 2 2
  203 4 4
  204 2 2
  205 2 2
  207 1 1
  217 17 17
  218 3 3
  219 2 2
  221 8 8
  222 2 2
  223 1 1
  233 80 80
  234 16 16
  235 7 7
  236 1 1
  245 42 42
  246 8 8
  247 6 6
  260 1 1
  263 9 9
  264 3 3
  265 12 12
  266 3 3
  267 1 1
  305 2 2
  306 4 4
  307 13 13
  308 6 6
  309 2 2
  319 4 4
  320 1 1
  335 15 15
  336 4 4
  337 2 2
//