ACCESSION: MSBNK-Kazusa-KZ000023
RECORD_TITLE: D-(+)-Malic acid; GC-EI-TOF; MS; 3 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_01471_P000101

CH$NAME: D-(+)-Malic acid
CH$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-/m1/s1
CH$LINK: CAS 636-61-3
CH$LINK: KEGG C00497
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1538.2
AC$CHROMATOGRAPHY: RETENTION_TIME 714.812 sec

MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0002-0930000000-53a536e3bc82b8e91612
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  82 1 1
  83 5 5
  84 4 4
  85 11 11
  86 2 2
  87 7 7
  88 1 1
  89 5 5
  99 11 11
  100 1 1
  101 114 114
  102 11 11
  103 10 10
  104 1 1
  105 4 4
  113 2 2
  115 10 10
  116 11 11
  117 41 41
  118 5 5
  119 6 6
  120 1 1
  128 1 1
  129 15 15
  130 2 2
  131 42 42
  132 7 7
  133 117 117
  134 13 13
  135 8 8
  136 1 1
  142 1 1
  143 27 27
  144 5 5
  145 7 7
  146 2 2
  147 999 999
  148 146 146
  149 80 80
  150 9 9
  151 10 10
  152 1 1
  155 1 1
  157 3 3
  159 3 3
  160 1 1
  161 2 2
  162 1 1
  163 2 2
  171 55 55
  172 7 7
  173 9 9
  175 87 87
  176 16 16
  177 25 25
  178 4 4
  179 2 2
  185 3 3
  186 1 1
  187 1 1
  189 183 183
  190 154 154
  191 104 104
  192 23 23
  193 7 7
  194 1 1
  201 1 1
  203 10 10
  204 5 5
  205 5 5
  206 1 1
  207 4 4
  208 1 1
  209 1 1
  215 1 1
  216 1 1
  217 38 38
  218 9 9
  219 5 5
  220 1 1
  221 15 15
  222 4 4
  223 2 2
  229 1 1
  231 2 2
  232 1 1
  233 383 383
  234 78 78
  235 33 33
  236 4 4
  237 1 1
  245 199 199
  246 39 39
  247 24 24
  248 3 3
  249 1 1
  259 2 2
  260 5 5
  261 1 1
  263 40 40
  264 9 9
  265 52 52
  266 13 13
  267 7 7
  268 1 1
  291 1 1
  292 1 1
  293 1 1
  305 10 10
  306 17 17
  307 41 41
  308 24 24
  309 10 10
  310 3 3
  319 14 14
  320 5 5
  321 2 2
  322 1 1
  335 60 60
  336 16 16
  337 7 7
  338 1 1
  350 1 1
//