MassBank Record: MSBNK-MSSJ-MSJ00228
ACCESSION: MSBNK-MSSJ-MSJ00228
RECORD_TITLE: Cumyluron; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 20 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 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 301.1113
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0gc0-1914000000-59188c41217a3d1d2054
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
34.9691 0.4685 114
41.9982 0.2803 68
44.9979 0.2746 67
56.0502 0.2109 51
77.0393 0.2223 54
111.0004 1.3253 324
130.0295 0.5861 143
140.0269 0.5424 132
145.053 0.2168 53
160.0765 0.4134 101
166.0062 4.0923 999
183.0327 1.1186 273
189.1029 0.4079 100
255.2325 1.441 352
301.111 3.9269 959
//