ACCESSION: MSBNK-EPA-ENTACT_AGILENT000343
RECORD_TITLE: Isovaleronitrile; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0006-9000000000-15c5b9fbf957eaafdee4
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  38.015101 3.280663 32
  39.01035 1.119522 11
  39.022927 39.587054 395
  40.018175 2.560212 25
  41.038577 39.259454 392
  42.033826 99.999997 999
  43.041651 1.32473 13
  43.054227 5.558629 55
  55.041651 1.193084 11
//