MassBank Record: MSBNK-MSSJ-MSJ00226
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
//