MassBank Record: MSBNK-EPA-ENTACT_AGILENT002286

(1,1-Dimethylethyl)urea; ESI-QTOF; MS2; CE: 20; [M-H]-

---

ACCESSION: MSBNK-EPA-ENTACT_AGILENT002286
RECORD_TITLE: (1,1-Dimethylethyl)urea; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

---

CH$NAME: (1,1-Dimethylethyl)urea
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₁₂N₂O
CH$EXACT_MASS: 116.0949630199
CH$SMILES: CC(C)(C)NC(N)=O
CH$IUPAC: InChI=1S/C5H12N2O/c1-5(2,3)7-4(6)8/h1-3H3,(H3,6,7,8)
CH$LINK: CAS 1118-12-3
CH$LINK: INCHIKEY JLEHSYHLHLHPAL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14233

---

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$SPLASH: splash10-0006-9000000000-907a05df43ac139540a6
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  40.019273 1.447697 14
  41.014522 3.193361 31
  41.998537 99.999997 999
  42.022347 1.89729 18
  43.018938 1.592097 15
  59.025086 1.372486 13
  81.045822 4.149836 41
  97.077122 1.289217 12
//