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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)

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: Chiaia-Hernandez, A. C.; Schymanski, E. L.; Kumar, P.; Singer, H. P.; Hollender, J. Suspect and Nontarget Screening Approaches to Identify Organic Contaminant Records in Lake Sediments. Analytical and Bioanalytical Chemistry 2014, 406 (28), 7323–35. 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
CH$LINK: COMPTOX DTXSID4040476
CH$LINK: PUBCHEM CID:86356

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$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: WHOLE 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
//

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