ACCESSION: MSBNK-RIKEN-PR010055
RECORD_TITLE: L-(-)-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$NAME: L-(-)-Malic acid
CH$NAME: L-Malic acid
CH$NAME: L-Apple acid
CH$NAME: L-Malate
CH$NAME: (S)-Malate
CH$NAME: L-2-Hydroxybutanedioic acid
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$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
CH$LINK: CAS 97-67-6
CH$LINK: CHEBI 30797
CH$LINK: KEGG C00149
CH$LINK: NIKKAJI J74.430A
CH$LINK: PUBCHEM 3449
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID30273987

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$CHROMATOGRAPHY: RETENTION_INDEX 1474.5
AC$CHROMATOGRAPHY: RETENTION_TIME 364.966 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$SPLASH: splash10-00di-9710000000-8f263d045d715ae9fe2b
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
  60 8 8
  61 18 18
  62 1 1
  66 9 9
  67 2 2
  70 4 4
  71 8 8
  72 28 28
  73 999 999
  74 94 94
  75 95 95
  76 7 7
  77 8 8
  83 1 1
  84 1 1
  85 5 5
  86 1 1
  87 4 4
  88 1 1
  89 2 2
  99 6 6
  100 1 1
  101 72 72
  102 9 9
  103 10 10
  104 1 1
  105 4 4
  113 1 1
  115 10 10
  116 11 11
  117 45 45
  118 5 5
  119 8 8
  120 1 1
  129 9 9
  130 1 1
  131 30 30
  132 5 5
  133 100 100
  134 14 14
  135 11 11
  136 1 1
  143 17 17
  144 2 2
  145 3 3
  146 1 1
  147 389 389
  148 63 63
  149 43 43
  150 5 5
  151 5 5
  157 1 1
  159 1 1
  161 1 1
  163 1 1
  171 18 18
  172 3 3
  173 3 3
  175 36 36
  176 8 8
  177 13 13
  178 1 1
  185 1 1
  189 48 48
  190 41 41
  191 35 35
  192 8 8
  193 2 2
  203 4 4
  204 2 2
  205 2 2
  207 1 1
  217 18 18
  218 4 4
  219 2 2
  221 9 9
  222 2 2
  223 1 1
  233 90 90
  234 19 19
  235 9 9
  236 1 1
  245 48 48
  246 10 10
  247 7 7
  248 1 1
  260 1 1
  263 10 10
  264 3 3
  265 14 14
  266 4 4
  267 2 2
  305 2 2
  306 5 5
  307 15 15
  308 7 7
  309 3 3
  310 1 1
  319 5 5
  320 1 1
  321 1 1
  335 17 17
  336 5 5
  337 2 2
//