ACCESSION: MSBNK-RIKEN-PR100853
RECORD_TITLE: Methyl 5-chloro-5-oxovalerate; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2012.10.22)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Methyl 5-chloro-5-oxovalerate
CH$NAME: Glutaric acid monomethyl ester chloride
CH$NAME: Methyl 4-(chloroformyl)butyrate
CH$NAME: Methyl glutaryl chloride
CH$NAME: Carbomethoxybutyryl Chloride
CH$NAME: Methyl 5-chloro-5-oxovaleric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₉ClO₃
CH$EXACT_MASS: 164.02402
CH$SMILES: COC(=O)CCCC(=O)Cl
CH$IUPAC: InChI=1S/C6H9ClO3/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3
CH$LINK: CAS 1501-26-4
CH$LINK: CHEMSPIDER 66549
CH$LINK: PUBCHEM CID:73916
CH$LINK: INCHIKEY JCAZSWWHFJVFPP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60164470

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 163.01622
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0900000000-062175f9880dcefe8de5
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
145.8305 101.8 999
162.8287 10.24 100
//