MassBank Record: MSBNK-Waters-WA000175

MCPB; LC-ESI-QQ; MS2; CE:5 V; [M-H]-

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ACCESSION: MSBNK-Waters-WA000175
RECORD_TITLE: MCPB; LC-ESI-QQ; MS2; CE:5 V; [M-H]-
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

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CH$NAME: MCPB
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₃ClO₃
CH$EXACT_MASS: 228.05532
CH$SMILES: OC(=O)CCCOc(c1)c(C)cc(Cl)c1
CH$IUPAC: InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
CH$LINK: CAS 94-81-5
CH$LINK: INCHIKEY LLWADFLAOKUBDR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4024193

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AC$INSTRUMENT: QuattroPremier XE, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5 V

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MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 226.9
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

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PK$SPLASH: splash10-004l-0970000000-08d1f7d77b7a34fe4485
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59 24 24
  141 772 772
  142 12 12
  167 384 384
  227 999 999
  228 16 16
//