MassBank Record: MSBNK-MSSJ-MSJ00232
ACCESSION: MSBNK-MSSJ-MSJ00232
RECORD_TITLE: Cumyluron; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 V
AC$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: splash10-001l-9000000000-8f95a054dcb125344329
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
26.0033 0.08546 159
34.9691 0.53675 999
40.0189 0.04603 86
41.9982 0.22282 415
44.9978 0.07551 141
//
system version 2.2.6-SNAPSHOT