ACCESSION: MSBNK-EPA-ENTACT_AGILENT001155
RECORD_TITLE: N-Butylurea; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: N-Butylurea
CH$NAME: DTXSID6020222
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₁₂N₂O
CH$EXACT_MASS: 116.0949630199
CH$SMILES: CCCCNC(N)=O
CH$IUPAC: InChI=1S/C5H12N2O/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
CH$LINK: CAS 592-31-4
CH$LINK: INCHIKEY CNWSQCLBDWYLAN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11595

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$FOCUSED_ION: PRECURSOR_M/Z 115.0876865682
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-9000000000-4c7336700ef43caf8def
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  41.014522 2.85809 28
  41.998537 100.000003 999
  42.022347 2.010224 20
  52.019273 9.081203 90
  66.034923 3.390096 33
  68.050573 8.911527 89
  97.077122 4.342449 43
//