ACCESSION: MSBNK-MSSJ-MSJ00226
RECORD_TITLE: Cumyluron; ESI-QTOF; MS; NEGATIVE
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI

PK$SPLASH: splash10-0udi-0296000000-b672f7841c6217dfe4ed
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  149.0609 61.755 168
  157.1236 24.313 66
  171.1392 36.561 100
  199.1704 113.679 310
  200.1739 14.836 40
  212.0752 30.181 82
  213.1861 33.23 91
  218.1678 30.19 82
  219.1753 48.445 132
  220.147 59.516 162
  223.0285 17.993 49
  225.1861 33.168 90
  227.2016 168.57 459
  228.2052 25.787 70
  239.2019 21.032 57
  241.2174 77.317 211
  253.2173 110.444 301
  254.2209 19.085 52
  255.233 121.524 331
  256.2365 20.713 56
  269.2488 18.119 49
  281.2487 51.771 141
  301.111 366.657 999
  302.1148 70.29 192
  303.1087 123.802 337
  304.112 22.649 62
  347.1172 25.953 71
//