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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000189

ORTHO CHLORO ISOBUTYLBENZOATE; EI-B; MS

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

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000189
RECORD_TITLE: ORTHO CHLORO ISOBUTYLBENZOATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: ORTHO CHLORO ISOBUTYLBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H13ClO2
CH$EXACT_MASS: 212.06041
CH$SMILES: CC(C)COC(=O)c(c1)c(Cl)ccc1
CH$IUPAC: InChI=1S/C11H13ClO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7H2,1-2H3
CH$LINK: COMPTOX DTXSID20278562
CH$LINK: INCHIKEY BESGEXPDWNNBJA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:222336

AC$INSTRUMENT: HITACHI RMU-7M
AC$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$SPLASH: splash10-052r-5900000000-88171e2d2e315d7e251a
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  27 3.92 39
  29 7.09 71
  39 4.54 45
  41 13.23 132
  43 3.31 33
  44 1.8 18
  50 6.62 66
  51 3.21 32
  55 3.31 33
  56 61.11 611
  57 5.39 54
  73 1.98 20
  74 2.84 28
  75 18.71 187
  76 4.96 50
  77 2.36 24
  111 29.3 293
  112 2.27 23
  113 11.11 111
  139 99.99 999
  140 7.47 75
  141 32.75 328
  142 2.93 29
  155 1.32 13
  156 7.51 75
  157 25.99 260
  158 4.21 42
  159 8.32 83
//

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