MassBank Record: MSJ00193

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Dicyclohexylurea; ESI-QTOF; MS; POSITIVE

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSJ00193
RECORD_TITLE: Dicyclohexylurea; ESI-QTOF; MS; POSITIVE
DATE: 2020.03.05
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 19HP8024 to the Mass Spectrometry Society of Japan.

CH$NAME: Dicyclohexylurea
CH$NAME: 1,3-Dicyclohexylurea
CH$COMPOUND_CLASS: Non-natural product; Ureas
CH$FORMULA: C13H24N2O
CH$EXACT_MASS: 224.18886
CH$SMILES: C1CCC(CC1)NC(=O)NC2CCCCC2
CH$IUPAC: InChI=1S/C13H24N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2,(H2,14,15,16)
CH$LINK: CAS 2387-23-7
CH$LINK: CHEMSPIDER 4126
CH$LINK: INCHIKEY ADFXKUOMJKEIND-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4277

AC$INSTRUMENT: X500R QTOF (AB Sciex Pte. Ltd, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-00b9-0950000000-bc18f675c6b296192cb3
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  105.0698 652.14 345
  119.0856 160.23 85
  121.101 1886.66 999
  122.1046 223.84 119
  130.159 99.29 53
  133.0649 203.17 108
  143.068 151.74 80
  151.0754 473.59 251
  161.0598 639.99 339
  179.0704 900.01 477
  205.1953 355.36 188
  223.064 308.65 163
  225.1963 1724.74 913
  226.1996 270.75 143
  247.1783 442.84 234
//