MassBank Record: MSJ00233

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Cumyluron; ESI-QTOF; MS2; NEGATIVE; [M-H]-; 37Cl-isotopolog ion; CID; 20 V

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

ACCESSION: MSJ00233
RECORD_TITLE: Cumyluron; ESI-QTOF; MS2; NEGATIVE; [M-H]-; 37Cl-isotopolog ion; CID; 20 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: Precursor ion, [M-H]-, is a 37Cl-isotopolog ion.
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 303.1084
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0uxr-1904000000-8b4d556dead747cc01c8
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  36.9661 0.2852 197
  41.9981 0.0958 66
  56.0501 0.0743 51
  77.0392 0.0748 52
  112.9973 0.4572 316
  130.0294 0.1956 135
  142.0238 0.1878 130
  145.0528 0.0749 52
  160.0762 0.1403 97
  168.003 1.4032 970
  185.0296 0.4002 277
  189.1027 0.1361 94
  303.108 1.445 999
//