MassBank Record: JP008979



 ETHYL 4-BROMO-2-METHYL-2-PHENYLTHIOBUTYRATE; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP008979
RECORD_TITLE: ETHYL 4-BROMO-2-METHYL-2-PHENYLTHIOBUTYRATE; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: YAMAMOTO MDEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV., DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ETHYL 4-BROMO-2-METHYL-2-PHENYLTHIOBUTYRATE CH$COMPOUND_CLASS: N/A CH$FORMULA: C13H17BrO2S CH$EXACT_MASS: 316.01326 CH$SMILES: CCOC(=O)C(C)(CCBr)Sc(c1)cccc1 CH$IUPAC: InChI=1S/C13H17BrO2S/c1-3-16-12(15)13(2,9-10-14)17-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3 CH$LINK: INCHIKEY ZFYZGJXPPJKWJM-UHFFFAOYSA-N
AC$INSTRUMENT: JEOL JMS-DX-300 AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-08fv-9751000000-cb9de0b1b4f3317354e1 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 31 7.63 76 36 2.61 26 39 20.66 207 40 3.66 37 41 18.43 184 43 10.46 105 44 4.5 45 50 2.86 29 51 7.93 79 53 14.46 145 54 2.72 27 55 34.32 343 56 2.34 23 57 3.02 30 59 13.9 139 65 17.34 173 66 10.39 104 69 14.34 143 71 4.6 46 73 2.05 21 77 5.85 59 79 2.03 20 80 10.73 107 81 5.01 50 82 9.76 98 83 2.32 23 84 3.19 32 87 2.64 26 91 3.13 31 98 4.81 48 99 13.12 131 105 2.69 27 108 8.83 88 109 28.7 287 110 99.99 999 111 10.27 103 112 5.07 51 130 7.11 71 131 9.24 92 133 2.21 22 135 14.75 148 136 2.77 28 137 3.23 32 138 2.26 23 149 4.73 47 163 8.49 85 179 3.52 35 208 25.52 255 209 10.03 100 243 56.98 570 244 6.86 69 245 60.79 608 246 7.7 77 247 3.1 31 316 15.68 157 317 3.73 37 318 16.38 164 319 2.95 30 //

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