MassBank Record: MSJ00229

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Cumyluron; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 30 V

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

ACCESSION: MSJ00229
RECORD_TITLE: Cumyluron; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 30 V
DATE: 2020.03.17
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: 302.1186
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 301.1113
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-053r-9720000000-266c3dbcc368bd9c7cab
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  26.0034 0.1191 144
  34.9691 0.8038 973
  40.0189 0.0396 48
  41.9982 0.4913 595
  44.9978 0.2877 348
  56.0502 0.3242 392
  77.0393 0.6489 785
  111.0004 0.6053 733
  130.0294 0.8254 999
  145.0529 0.2217 268
  160.0762 0.1207 146
  166.0061 0.3547 429
  255.2324 0.6701 811
//