MassBank Record: JP002630

Home Search Record Index

ALPHA-CHLORO-N-BUTYRIC ACID METHYL ESTER; EI-B; MS

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

ACCESSION: JP002630
RECORD_TITLE: ALPHA-CHLORO-N-BUTYRIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: ALPHA-CHLORO-N-BUTYRIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H9ClO2
CH$EXACT_MASS: 136.02911
CH$SMILES: CCC(Cl)C(=O)OC
CH$IUPAC: InChI=1S/C5H9ClO2/c1-3-4(6)5(7)8-2/h4H,3H2,1-2H3
CH$LINK: INCHIKEY BHQQXAOBIZQEGI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20949346

AC$INSTRUMENT: JEOL JMS-01-SG
AC$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$SPLASH: splash10-0a4i-9300000000-f3df95bdab2e213008d8
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  41 7.5 75
  43 3.8 38
  44 5.4 54
  45 1.62 16
  49 8.6 86
  51 3.6 36
  55 13 130
  56 0.29 3
  57 8.4 84
  59 99.99 999
  60 6.4 64
  61 0.25 3
  62 2.7 27
  63 4.5 45
  65 2.7 27
  69 1.62 16
  70 2.9 29
  74 8.2 82
  76 11.2 112
  77 4.43 44
  78 4.8 48
  79 13.2 132
  101 10.9 109
  108 53.3 533
  109 0.38 4
  110 17.8 178
//