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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002629

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

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

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002629
RECORD_TITLE: BETA-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$NAME: BETA-CHLORO-N-BUTYRIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H9ClO2
CH$EXACT_MASS: 136.02911
CH$SMILES: COC(=O)CC(C)Cl
CH$IUPAC: InChI=1S/C5H9ClO2/c1-4(6)3-5(7)8-2/h4H,3H2,1-2H3
CH$LINK: INCHIKEY HDQHWBXUKZBPDN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID301002133

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$SPLASH: splash10-0pb9-9500000000-14f944016ede404f2132
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  42 21.6 216
  51 5.6 56
  58 8.8 88
  59 99.99 999
  63 10.4 104
  69 17.6 176
  71 5.6 56
  72 0.8 8
  77 44.8 448
  79 15.2 152
  85 1.6 16
  100 0.88 9
  101 99.2 992
  105 24.8 248
  107 8.8 88
//

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