ACCESSION: MSBNK-RIKEN_ReSpect-PT209990
RECORD_TITLE: Methyl glutaryl chloride, Methyl 5-chloro-5-oxovalerate, methyl 5-chloro-5-oxopentanoate, Carbomethoxybutyryl Chloride, Glutaric acid monomethyl ester chloride, Methyl 4-(chloroformyl)butyrate, methyl 5-chloro-5-oxovalerate; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Methyl glutaryl chloride
CH$NAME: Methyl 5-chloro-5-oxovalerate
CH$NAME: methyl 5-chloro-5-oxopentanoate
CH$NAME: Carbomethoxybutyryl Chloride
CH$NAME: Glutaric acid monomethyl ester chloride
CH$NAME: Methyl 4-(chloroformyl)butyrate
CH$NAME: methyl 5-chloro-5-oxovalerate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Pentanoic acid
CH$FORMULA: C₆H₉ClO₃
CH$EXACT_MASS: 164.588
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: INCHIKEY JCAZSWWHFJVFPP-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

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

PK$SPLASH: splash10-03di-0900000000-d5f0ea8ffcaf9167a02c
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
145.8568 54.11 450
162.8555 120.0 999
//