MassBank Record: MSBNK-MSSJ-MSJ00218
ACCESSION: MSBNK-MSSJ-MSJ00218
RECORD_TITLE: Cumyluron; ESI-QTOF; MS; POSITIVE
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
PK$SPLASH: splash10-004i-0509000000-da835d8dba60051070c9
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
105.0697 67.236 129
111.1169 14.752 28
119.0856 20.922 40
121.1007 106.385 204
133.0648 25.675 49
151.0753 85.517 164
161.0597 120.385 231
179.07 186.184 358
185.0476 86.107 165
187.0449 27.809 53
199.1696 25.116 48
205.1952 42.44 82
207.0326 26.621 51
223.0639 58.807 113
303.1253 353.555 679
304.1292 62.356 120
305.1231 112.723 217
309.2038 32.767 63
325.1068 520.096 999
326.111 88.894 171
327.1049 163.542 314
627.2257 66.14 127
//