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MassBank Record: OUF00428

Propylene glycol; GC-EI-TOF; MS; n TMS; RT:245.966 sec

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

ACCESSION: OUF00428
RECORD_TITLE: Propylene glycol; GC-EI-TOF; MS; n TMS; RT:245.966 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$NAME: Propyleneglycol
CH$NAME: Propylene glycol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C3H8O2
CH$EXACT_MASS: 76.05243
CH$SMILES: OCC(C)O
CH$IUPAC: InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3
CH$LINK: CAS 57-55-6
CH$LINK: CHEBI 16997
CH$LINK: CHEMSPIDER 13835224
CH$LINK: INCHIKEY DNIAPMSPPWPWGF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0021206

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$CHROMATOGRAPHY: RETENTION_INDEX 989.303
AC$CHROMATOGRAPHY: RETENTION_TIME 245.966 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-014j-0900000000-d90655d5a614c4ddf998
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  85 16 16
  86 3 3
  87 27 27
  88 12 12
  89 17 17
  90 2 2
  91 1 1
  94 2 2
  95 10 10
  96 1 1
  97 1 1
  99 7 7
  100 1 1
  101 35 35
  102 11 11
  103 34 34
  104 5 5
  105 12 12
  106 1 1
  107 1 1
  113 4 4
  115 48 48
  116 27 27
  117 999 999
  118 109 109
  119 48 48
  120 3 3
  121 1 1
  129 3 3
  130 4 4
  131 51 51
  132 8 8
  133 84 84
  134 12 12
  135 6 6
  147 581 581
  148 94 94
  149 52 52
  150 5 5
  151 1 1
  161 1 1
  176 1 1
  189 3 3
  205 35 35
  206 6 6
  207 3 3
//

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