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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP007144

BENZYLACETONE; EI-B; MS

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

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007144
RECORD_TITLE: BENZYLACETONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: BENZYLACETONE
CH$NAME: 4-PHENYL-2-BUTANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12O
CH$EXACT_MASS: 148.08882
CH$SMILES: CC(=O)CCc(c1)cccc1
CH$IUPAC: InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
CH$LINK: CAS 2550-26-7
CH$LINK: INCHIKEY AKGGYBADQZYZPD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6033241

AC$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-0006-9500000000-71d38ef53ad7e770709b
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  15 5.21 52
  27 8.51 85
  38 1.41 14
  39 10.83 108
  41 2.04 20
  42 1.95 20
  43 99.99 999
  44 1.83 18
  50 6.91 69
  51 17.75 178
  52 3.27 33
  53 1.75 18
  55 2.87 29
  62 1.43 14
  63 6.56 66
  64 1.21 12
  65 11.58 116
  74 1.74 17
  75 1.46 15
  76 1.49 15
  77 21.32 213
  78 13.65 137
  79 12.29 123
  89 2.36 24
  91 55.57 556
  92 3.96 40
  102 1.44 14
  103 9.9 99
  104 10.48 105
  105 67.47 675
  106 7.49 75
  115 2.82 28
  129 1.61 16
  133 10.69 107
  147 2.14 21
  148 56.16 562
  149 5.91 59
//

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