ACCESSION: MSBNK-Osaka_Univ-OUF00041
RECORD_TITLE: 2-Phenylpropionic acid; GC-EI-TOF; MS; n TMS; RT:453.918 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$NAME: 2-Phenylpropionate
CH$NAME: 2-Phenylpropionic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₃H₁₁BrO
CH$EXACT_MASS: 261.99933
CH$SMILES: c(c2)ccc(c2)C(O)c(c1)ccc(Br)c1
CH$IUPAC: InChI=1S/C13H11BrO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H
CH$LINK: CAS 492-37-5
CH$LINK: CHEMSPIDER 88691
CH$LINK: PUBCHEM CID:98221
CH$LINK: INCHIKEY WTIWDBNPPSHSCB-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$CHROMATOGRAPHY: RETENTION_INDEX 1315.844
AC$CHROMATOGRAPHY: RETENTION_TIME 453.918 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0pdi-1920000000-65e36d9e5aa1a7461376
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  85 9 9
  86 13 13
  87 21 21
  88 7 7
  89 150 150
  90 82 82
  91 89 89
  92 16 16
  93 10 10
  94 2 2
  95 3 3
  96 46 46
  97 6 6
  98 1 1
  99 3 3
  100 1 1
  101 15 15
  102 105 105
  103 574 574
  104 495 495
  105 770 770
  106 79 79
  107 16 16
  108 2 2
  109 4 4
  110 2 2
  115 20 20
  116 5 5
  117 179 179
  118 34 34
  119 18 18
  120 6 6
  121 14 14
  122 3 3
  123 1 1
  124 1 1
  125 1 1
  129 33 33
  131 43 43
  132 67 67
  133 24 24
  134 2 2
  135 55 55
  136 10 10
  137 109 109
  138 14 14
  139 3 3
  145 24 24
  146 5 5
  147 23 23
  148 14 14
  149 11 11
  150 9 9
  151 1 1
  152 1 1
  156 1 1
  161 12 12
  162 7 7
  163 13 13
  164 6 6
  165 1 1
  166 1 1
  176 2 2
  177 2 2
  178 999 999
  179 182 182
  180 44 44
  181 2 2
  182 1 1
  189 1 1
  190 3 3
  192 6 6
  193 1 1
  205 4 4
  206 6 6
  207 745 745
  208 121 121
  209 35 35
  210 5 5
  220 1 1
  221 3 3
  222 44 44
  223 7 7
  257 1 1
  320 2 2
  327 1 1
  352 1 1
  353 1 1
  422 1 1
  476 1 1
//