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MassBank Record: OUF00051

DL-beta-Hydroxybutyric acid; GC-EI-TOF; MS; n TMS; RT:354.454 sec

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

ACCESSION: OUF00051
RECORD_TITLE: DL-beta-Hydroxybutyric acid; GC-EI-TOF; MS; n TMS; RT:354.454 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$NAME: 3-Hydroxy-Butyrate
CH$NAME: DL-beta-Hydroxybutyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H8O3
CH$EXACT_MASS: 104.04734
CH$SMILES: CC(O)CC(O)=O
CH$IUPAC: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)
CH$LINK: CAS 300-85-6
CH$LINK: CHEBI 20067
CH$LINK: CHEMSPIDER 428
CH$LINK: LIPIDMAPS LMFA01050005
CH$LINK: PUBCHEM CID:441
CH$LINK: INCHIKEY WHBMMWSBFZVSSR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60859511

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$CHROMATOGRAPHY: RETENTION_INDEX 1152.835
AC$CHROMATOGRAPHY: RETENTION_TIME 354.454 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-0900000000-92be5c49a099fe1d9865
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  85 9 9
  86 2 2
  87 18 18
  88 147 147
  89 20 20
  90 1 1
  91 2 2
  92 1 1
  97 1 1
  98 1 1
  99 25 25
  100 3 3
  101 53 53
  102 10 10
  103 20 20
  104 3 3
  105 9 9
  106 1 1
  109 6 6
  113 2 2
  114 1 1
  115 70 70
  116 19 19
  117 484 484
  118 53 53
  119 30 30
  120 2 2
  129 4 4
  130 79 79
  131 52 52
  132 11 11
  133 101 101
  134 15 15
  135 8 8
  142 1 1
  143 22 22
  144 3 3
  145 3 3
  146 1 1
  147 999 999
  148 164 164
  149 90 90
  150 9 9
  151 2 2
  157 2 2
  158 2 2
  159 1 1
  161 1 1
  162 1 1
  163 2 2
  175 1 1
  189 27 27
  190 6 6
  191 239 239
  192 44 44
  193 21 21
  194 2 2
  204 18 18
  205 3 3
  206 1 1
  217 5 5
  218 1 1
  231 1 1
  233 84 84
  234 17 17
  235 7 7
//

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