MassBank Record: MSJ00218

Home Search Record Index Data Privacy Imprint

Cumyluron; ESI-QTOF; MS; POSITIVE

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

ACCESSION: MSJ00218
RECORD_TITLE: Cumyluron; ESI-QTOF; MS; POSITIVE
DATE: 2020.03.18
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$NAME: Cumyluron
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C17H19ClN2O
CH$EXACT_MASS: 302.1185
CH$SMILES: CC(C)(c1ccccc1)NC(=O)NCc2ccccc2Cl
CH$IUPAC: InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21)
CH$LINK: CAS 99485-76-4
CH$LINK: CHEMSPIDER 9883971
CH$LINK: INCHIKEY VYNOULHXXDFBLU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11709249

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

PK$SPLASH: splash10-004i-0509000000-da835d8dba60051070c9
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  105.0697 67.236 129
  111.1169 14.752 28
  119.0856 20.922 40
  121.1007 106.385 204
  133.0648 25.675 49
  151.0753 85.517 164
  161.0597 120.385 231
  179.07 186.184 358
  185.0476 86.107 165
  187.0449 27.809 53
  199.1696 25.116 48
  205.1952 42.44 82
  207.0326 26.621 51
  223.0639 58.807 113
  303.1253 353.555 679
  304.1292 62.356 120
  305.1231 112.723 217
  309.2038 32.767 63
  325.1068 520.096 999
  326.111 88.894 171
  327.1049 163.542 314
  627.2257 66.14 127
//