MassBank Record: OUF00053

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3-Hydroxyisovaleric acid; GC-EI-TOF; MS; n TMS; RT:386.846 sec

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: OUF00053
RECORD_TITLE: 3-Hydroxyisovaleric acid; GC-EI-TOF; MS; n TMS; RT:386.846 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$NAME: 3-Hydroxyisovaleric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H10O3
CH$EXACT_MASS: 118.0629899999999992132870829664170742034912109375
CH$SMILES: OC(=O)CC(C)(C)O
CH$IUPAC: InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7)
CH$LINK: CAS 625-08-1
CH$LINK: CHEBI 37084
CH$LINK: CHEMSPIDER 62571
CH$LINK: COMPTOX DTXSID20211535
CH$LINK: INCHIKEY AXFYFNCPONWUHW-UHFFFAOYSA-N
CH$LINK: PUBCHEM 69362

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$CHROMATOGRAPHY: RETENTION_INDEX 1203.083
AC$CHROMATOGRAPHY: RETENTION_TIME 386.846 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-000t-0900000000-56f9e1ee9e19bacfc939
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  85 56 56
  86 5 5
  87 15 15
  88 7 7
  89 7 7
  90 1 1
  91 1 1
  95 131 131
  96 12 12
  97 6 6
  98 1 1
  99 18 18
  100 3 3
  101 21 21
  102 5 5
  103 13 13
  104 2 2
  105 7 7
  106 1 1
  111 2 2
  112 2 2
  113 33 33
  114 6 6
  115 178 178
  116 34 34
  117 52 52
  118 6 6
  119 8 8
  128 1 1
  129 8 8
  130 10 10
  131 802 802
  132 98 98
  133 102 102
  134 12 12
  135 6 6
  143 7 7
  144 1 1
  145 1 1
  146 1 1
  147 999 999
  148 160 160
  149 93 93
  150 10 10
  151 3 3
  156 3 3
  157 21 21
  158 3 3
  159 3 3
  162 1 1
  163 16 16
  164 2 2
  165 1 1
  172 2 2
  173 1 1
  189 16 16
  190 3 3
  191 9 9
  192 1 1
  203 21 21
  204 40 40
  205 48 48
  206 11 11
  207 4 4
  231 7 7
  232 1 1
  247 89 89
  248 19 19
  249 8 8
  250 1 1
//