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MassBank Record: OUF00270

HydroxyButyric acid; GC-EI-TOF; MS; n TMS; RT:332.113 sec

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

ACCESSION: OUF00270
RECORD_TITLE: HydroxyButyric acid; GC-EI-TOF; MS; n TMS; RT:332.113 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$NAME: HydroxyButyrate
CH$NAME: HydroxyButyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H8O3
CH$EXACT_MASS: 104.04734
CH$SMILES: CCC(O)C(O)=O
CH$IUPAC: InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)
CH$LINK: CAS 600-15-7
CH$LINK: CHEBI 1148
CH$LINK: CHEMSPIDER 10792
CH$LINK: LIPIDMAPS LMFA01050004
CH$LINK: PUBCHEM CID:11266
CH$LINK: INCHIKEY AFENDNXGAFYKQO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8041903

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$CHROMATOGRAPHY: RETENTION_INDEX 1118.332
AC$CHROMATOGRAPHY: RETENTION_TIME 332.113 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-001j-0900000000-44dd1bf8072e5731bac4
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  85 26 26
  86 4 4
  87 22 22
  88 5 5
  89 9 9
  90 1 1
  91 1 1
  92 1 1
  93 1 1
  94 2 2
  95 27 27
  96 3 3
  97 2 2
  98 1 1
  99 25 25
  100 3 3
  101 34 34
  102 12 12
  103 25 25
  104 4 4
  105 11 11
  106 1 1
  107 1 1
  109 7 7
  110 1 1
  111 1 1
  112 1 1
  113 4 4
  114 1 1
  115 52 52
  116 12 12
  117 30 30
  118 4 4
  119 10 10
  120 1 1
  129 9 9
  130 19 19
  131 999 999
  132 129 129
  133 149 149
  134 17 17
  135 8 8
  143 20 20
  144 2 2
  145 2 2
  146 1 1
  147 860 860
  148 140 140
  149 82 82
  150 8 8
  151 2 2
  161 1 1
  175 5 5
  176 1 1
  189 3 3
  190 52 52
  191 14 14
  192 5 5
  193 1 1
  204 1 1
  205 76 76
  206 19 19
  207 8 8
  208 1 1
  217 2 2
  219 6 6
  220 1 1
  233 44 44
  234 9 9
  235 4 4
//

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