MassBank Record: MSBNK-MSSJ-MSJ00233
ACCESSION: MSBNK-MSSJ-MSJ00233
RECORD_TITLE: Cumyluron; ESI-QTOF; MS2; NEGATIVE; [M-H]-; 37Cl-isotopolog ion; CID; 20 V
DATE: 2020.03.17
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: Precursor ion, [M-H]-, is a 37Cl-isotopolog ion.
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 303.1084
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0uxr-1904000000-8b4d556dead747cc01c8
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
36.9661 0.2852 197
41.9981 0.0958 66
56.0501 0.0743 51
77.0392 0.0748 52
112.9973 0.4572 316
130.0294 0.1956 135
142.0238 0.1878 130
145.0528 0.0749 52
160.0762 0.1403 97
168.003 1.4032 970
185.0296 0.4002 277
189.1027 0.1361 94
303.108 1.445 999
//
system version 2.2.6-SNAPSHOT