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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009725

BENZOIC ACID ISOPROPYL ESTER; EI-B; MS

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

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009725
RECORD_TITLE: BENZOIC ACID ISOPROPYL 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$NAME: BENZOIC ACID ISOPROPYL ESTER
CH$NAME: ISOPROPYL BENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12O2
CH$EXACT_MASS: 164.08373
CH$SMILES: CC(C)OC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
CH$LINK: INCHIKEY FEXQDZTYJVXMOS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9044746

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$SPLASH: splash10-0a4i-3900000000-d5da71f154e6a419a51a
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  27 1.23 12
  41 3.35 34
  42 1.68 17
  43 12.45 125
  51 1.7 17
  59 24.42 244
  77 19.93 199
  78 3.4 34
  79 3.25 33
  105 99.99 999
  106 11.85 119
  107 1.02 10
  122 22.85 229
  123 38.66 387
  124 2.96 30
  149 2.56 26
  164 16.91 169
  165 2.21 22
//

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