ACCESSION: MSBNK-MSSJ-MSJ00224
RECORD_TITLE: Cumyluron; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 80 V
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: 302.1186
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 303.1259
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9100000000-edfd5bbd026872dc0f25
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  39.0231 0.353 49
  41.0387 0.407 57
  63.0232 0.715 99
  65.0389 2.152 299
  72.9843 0.341 47
  77.0389 0.393 55
  89.039 3.384 470
  90.0468 1.262 175
  91.0546 7.197 999
  99.0001 1.655 230
  125.0158 3.226 448
//