ACCESSION: MSBNK-Osaka_Univ-OUF00337
RECORD_TITLE: DL-Malic acid; GC-EI-TOF; MS; n TMS; RT:540.743 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: DL-Malic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₆O₅
CH$EXACT_MASS: 134.02152
CH$SMILES: OC(=O)CC(O)C(O)=O
CH$IUPAC: InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
CH$LINK: CAS 6915-15-7
CH$LINK: CHEBI 15595 6650
CH$LINK: CHEMSPIDER 510
CH$LINK: KEGG C00711 C03668 D01742 D02610 D02825
CH$LINK: PUBCHEM CID:525
CH$LINK: INCHIKEY BJEPYKJPYRNKOW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0027640

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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1476.827
AC$CHROMATOGRAPHY: RETENTION_TIME 540.743 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0002-0920000000-d3afa3ad5c227740eae3
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  85 16 16
  86 2 2
  87 13 13
  88 4 4
  89 8 8
  90 1 1
  92 5 5
  93 10 10
  94 1 1
  95 4 4
  97 1 1
  98 2 2
  99 19 19
  100 3 3
  101 181 181
  102 21 21
  103 34 34
  104 4 4
  105 11 11
  106 1 1
  107 1 1
  111 1 1
  113 5 5
  114 1 1
  115 26 26
  116 29 29
  117 111 111
  118 14 14
  119 24 24
  120 3 3
  121 2 2
  127 2 2
  128 2 2
  129 27 27
  130 3 3
  131 85 85
  132 15 15
  133 274 274
  134 40 40
  135 30 30
  136 3 3
  137 2 2
  142 2 2
  143 47 47
  144 8 8
  145 12 12
  146 4 4
  147 999 999
  148 161 161
  149 113 113
  150 13 13
  151 19 19
  152 2 2
  153 1 1
  155 1 1
  156 1 1
  157 4 4
  159 5 5
  161 4 4
  162 1 1
  163 3 3
  171 49 49
  172 6 6
  173 10 10
  174 1 1
  175 97 97
  176 17 17
  177 34 34
  178 5 5
  179 3 3
  185 3 3
  189 109 109
  190 93 93
  191 81 81
  192 19 19
  193 8 8
  194 1 1
  201 1 1
  203 13 13
  204 7 7
  205 8 8
  206 1 1
  207 5 5
  208 1 1
  215 1 1
  216 1 1
  217 51 51
  218 12 12
  219 7 7
  220 1 1
  221 23 23
  222 6 6
  223 4 4
  231 1 1
  232 1 1
  233 190 190
  234 39 39
  235 18 18
  236 2 2
  245 117 117
  246 25 25
  247 18 18
  248 3 3
  249 1 1
  259 1 1
  260 4 4
  263 26 26
  264 8 8
  265 33 33
  266 10 10
  267 5 5
  268 1 1
  291 1 1
  305 5 5
  306 11 11
  307 32 32
  308 17 17
  309 8 8
  310 2 2
  319 11 11
  320 4 4
  321 2 2
  334 1 1
  335 36 36
  336 12 12
  337 6 6
  350 1 1
//