ACCESSION: MSBNK-EPA-ENTACT_AGILENT000786
RECORD_TITLE: Butyl cyanoacetate; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Butyl cyanoacetate
CH$NAME: DTXSID1044439
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₁NO₂
CH$EXACT_MASS: 141.0789786029
CH$SMILES: CCCCOC(=O)CC#N
CH$IUPAC: InChI=1S/C7H11NO2/c1-2-3-6-10-7(9)4-5-8/h2-4,6H2,1H3
CH$LINK: CAS 5459-58-5
CH$LINK: INCHIKEY DJACTCNGCHPGOI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:79571

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 140.0717021512
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014i-9000000000-ac1497592e36b1f8f9b1
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  38.003623 2.303659 23
  65.998537 99.999996 999
  71.050238 1.052888 10
//