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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009728

BENZOIC ACID TERT-BUTYL ESTER; EI-B; MS

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

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009728
RECORD_TITLE: BENZOIC ACID TERT-BUTYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: BENZOIC ACID TERT-BUTYL ESTER
CH$NAME: TERT-BUTYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H14O2
CH$EXACT_MASS: 178.09938
CH$SMILES: CC(C)(C)OC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C11H14O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
CH$LINK: INCHIKEY LYDRKKWPKKEMNZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50228111

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0ab9-5900000000-1e2a18482fb794d09c60
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  29 4.04 40
  41 10.29 103
  56 31.22 312
  57 56.88 569
  58 2.61 26
  77 11.51 115
  78 3.29 33
  79 3.31 33
  105 67.1 671
  106 5.49 55
  122 6.71 67
  123 99.99 999
  124 7.9 79
  163 0.71 7
  178 0.99 10
//

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