ACCESSION: MSBNK-EPA-ENTACT_AGILENT001696
RECORD_TITLE: sec-Butylurea; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: sec-Butylurea
CH$NAME: DTXSID8027294
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₁₂N₂O
CH$EXACT_MASS: 116.0949630199
CH$SMILES: CCC(C)NC(N)=O
CH$IUPAC: InChI=1S/C5H12N2O/c1-3-4(2)7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
CH$LINK: CAS 689-11-2
CH$LINK: INCHIKEY CBRSBDUOPJQVMP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:12715

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$SPLASH: splash10-0006-9000000000-289996675c8d57efb940
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  41.014522 2.733064 27
  41.998537 99.999997 999
  42.022347 1.684617 16
  54.034923 2.691258 26
  59.025086 1.069112 10
  81.045822 1.267509 12
  97.077122 4.249785 42
//