ACCESSION: MSBNK-EPA-ENTACT_AGILENT000344
RECORD_TITLE: Isovaleronitrile; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Isovaleronitrile
CH$NAME: DTXSID0021620
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₉N
CH$EXACT_MASS: 83.0734992945
CH$SMILES: CC(C)CC#N
CH$IUPAC: InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
CH$LINK: CAS 625-28-5
CH$LINK: INCHIKEY QHDRKFYEGYYIIK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:12244

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

MS$FOCUSED_ION: PRECURSOR_M/Z 84.0807757462
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-9000000000-047159c1a4c920122950
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  39.022927 2.84034 28
  41.038577 42.4268 423
  42.033826 99.999998 999
  43.054227 29.934776 299
//