ACCESSION: MSBNK-Osaka_Univ-OUF00249
RECORD_TITLE: Glutaric acid; GC-EI-TOF; MS; n TMS; RT:499.994 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$NAME: Glutaric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅H₈O₄
CH$EXACT_MASS: 132.04226
CH$SMILES: OC(=O)CCCC(O)=O
CH$IUPAC: InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
CH$LINK: CAS 110-94-1
CH$LINK: CHEBI 17859 30921 35907
CH$LINK: CHEMSPIDER 723
CH$LINK: KEGG C00489
CH$LINK: LIPIDMAPS LMFA01170046
CH$LINK: PUBCHEM CID:743
CH$LINK: INCHIKEY JFCQEDHGNNZCLN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2021654

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$CHROMATOGRAPHY: RETENTION_INDEX 1398.566
AC$CHROMATOGRAPHY: RETENTION_TIME 499.994 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-1910000000-743df9571fee7baa3417
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  85 62 62
  86 10 10
  87 14 14
  88 24 24
  89 15 15
  90 1 1
  95 4 4
  96 2 2
  97 202 202
  98 14 14
  99 19 19
  100 6 6
  101 54 54
  102 12 12
  103 11 11
  104 4 4
  105 5 5
  107 1 1
  109 1 1
  111 3 3
  112 3 3
  113 12 12
  114 2 2
  115 20 20
  116 134 134
  117 63 63
  118 13 13
  119 5 5
  120 2 2
  123 15 15
  124 4 4
  127 10 10
  128 6 6
  129 198 198
  130 78 78
  131 45 45
  132 13 13
  133 77 77
  134 11 11
  135 6 6
  136 2 2
  137 1 1
  139 2 2
  141 1 1
  142 4 4
  143 19 19
  145 21 21
  146 2 2
  147 999 999
  148 172 172
  149 135 135
  150 21 21
  151 7 7
  158 213 213
  159 57 57
  160 15 15
  161 5 5
  162 10 10
  163 4 4
  169 1 1
  171 10 10
  172 4 4
  173 2 2
  175 1 1
  176 1 1
  179 1 1
  180 1 1
  186 68 68
  187 31 31
  188 9 9
  189 20 20
  190 5 5
  191 3 3
  202 2 2
  203 50 50
  204 56 56
  205 17 17
  206 8 8
  207 1 1
  210 1 1
  217 6 6
  219 4 4
  225 1 1
  232 2 2
  233 47 47
  234 15 15
  235 10 10
  236 1 1
  245 2 2
  246 1 1
  249 1 1
  250 1 1
  252 1 1
  254 1 1
  259 1 1
  260 1 1
  261 145 145
  262 35 35
  263 16 16
  264 1 1
  269 1 1
  286 1 1
  290 1 1
  317 1 1
  334 1 1
  390 1 1
  398 1 1
  481 1 1
  489 1 1
  493 1 1
//