MassBank Record: OUF00269

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3-Phenylpropionic acid; GC-EI-TOF; MS; n TMS; RT:512.822 sec

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

ACCESSION: OUF00269
RECORD_TITLE: 3-Phenylpropionic acid; GC-EI-TOF; MS; n TMS; RT:512.822 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$NAME: 3-Phenylpropionic acid
CH$NAME: Hydrocinnamate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C9H10O2
CH$EXACT_MASS: 150.0680800000000090221874415874481201171875
CH$SMILES: OC(=O)CCc(c1)cccc1
CH$IUPAC: InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
CH$LINK: CAS 501-52-0
CH$LINK: CHEBI 165403 28631
CH$LINK: CHEMSPIDER 10181339
CH$LINK: COMPTOX DTXSID2047064
CH$LINK: INCHIKEY XMIIGOLPHOKFCH-UHFFFAOYSA-N

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$CHROMATOGRAPHY: RETENTION_INDEX 1423.133
AC$CHROMATOGRAPHY: RETENTION_TIME 512.822 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0udi-1920000000-829ee511cbcb511eaa0d
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  85 2 2
  86 1 1
  87 3 3
  88 8 8
  89 24 24
  90 6 6
  91 255 255
  92 21 21
  93 2 2
  101 16 16
  102 17 17
  103 92 92
  104 999 999
  105 129 129
  106 8 8
  107 3 3
  115 12 12
  116 21 21
  117 4 4
  118 1 1
  119 1 1
  121 1 1
  128 1 1
  129 11 11
  130 2 2
  131 32 32
  132 38 38
  133 6 6
  134 1 1
  135 10 10
  136 1 1
  137 1 1
  145 4 4
  146 1 1
  147 4 4
  148 1 1
  149 2 2
  150 1 1
  151 1 1
  161 3 3
  162 3 3
  163 6 6
  164 1 1
  165 1 1
  173 1 1
  189 17 17
  190 5 5
  191 3 3
  205 10 10
  206 6 6
  207 199 199
  208 36 36
  209 10 10
  210 1 1
  222 96 96
  223 19 19
  224 5 5
//