MassBank Record: ETS00127



 Fenazaquin; LC-ESI-ITFT; MS2; HCD30; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ETS00127
RECORD_TITLE: Fenazaquin; LC-ESI-ITFT; MS2; HCD30; R=7500; [M+H]+
DATE: 2016.02.03 (Created 2014.06.25)
AUTHORS: AC Chiaia-Hernandez, EL Schymanski, P Kumar, J Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: AC Chiaia-Hernandez, EL Schymanski, P Kumar, J Hollender "Suspect and Non-target Screening of Lake Sediments: Approaches to Identify Records of Organic Contaminants" Anal. Bioanal. Chem. 2014, 406(28) 7323-7335. DOI: 10.1007/s00216-014-8166-0
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Source fenazaquin_30102013_12_HCD30_pos.txt

CH$NAME: Fenazaquin CH$NAME: 4-[2-(4-tert-Butylphenyl)ethoxy]quinazoline CH$NAME: 4-{2-[4-(2-Methyl-2-propanyl)phenyl]ethoxy}quinazoline CH$COMPOUND_CLASS: N/A; Environmental Compound CH$FORMULA: C20H22N2O CH$EXACT_MASS: 306.1732 CH$SMILES: CC(C)(C)C1=CC=C(C=C1)CCOC2=NC=NC3=CC=CC=C32 CH$IUPAC: InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3 CH$LINK: INCHIKEY DMYHGDXADUDKCQ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 77874
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME X-bridge C18, 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5/0 at 0-1 min, 90/10/0 at 1 min, 50/50/0 at 4 min, 0/100/0 at 18-22 min, 0/0/100 at 22.1-30 min, 95/5/0 at 30-38 min AC$CHROMATOGRAPHY: FLOW_RATE 200-320 (0-1 min); 200 (1-38 min) ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 16.83 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT C isopropanol
MS$FOCUSED_ION: BASE_PEAK 307.1804 MS$FOCUSED_ION: PRECURSOR_M/Z 307.1804 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: Manual Extraction
PK$SPLASH: splash10-0bt9-1809000000-f171011a8c3bdeec7263 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 57.0691 867764.3 162 147.0549 856095.4 160 161.1322 4487821.5 838 307.1804 5352926.5 999 //