MassBank Record: ET020002



 CLE_291.1026_12.2; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET020002
RECORD_TITLE: CLE_291.1026_12.2; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
COMMENT: CONFIDENCE Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 200

CH$NAME: CLE_291.1026_12.2 CH$NAME: Clensiopenterol CH$NAME: 1-(4-amino-3,5-dichlorophenyl)-2-(3-methylbutylamino)ethanol CH$COMPOUND_CLASS: N/A; Environmental Reference Standard CH$FORMULA: C13H20Cl2N2O CH$EXACT_MASS: 290.0953 CH$SMILES: CC(C)CCNCC(O)C1=CC(Cl)=C(N)C(Cl)=C1 CH$IUPAC: InChI=1S/C13H20Cl2N2O/c1-8(2)3-4-17-7-12(18)9-5-10(14)13(16)11(15)6-9/h5-6,8,12,17-18H,3-4,7,16H2,1-2H3 CH$LINK: PUBCHEM CID:71312596 CH$LINK: INCHIKEY KWAPEXIWYNEGAV-UHFFFAOYSA-N
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 291.1019 MS$FOCUSED_ION: PRECURSOR_M/Z 291.1025 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.99.7
PK$SPLASH: splash10-00di-0090000000-86441a2df80b12280057 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 153.0331 C11H5O+ 1 153.0335 -2.49 173.9859 C10H3ClO+ 1 173.9867 -4.45 188.0022 C11H5ClO+ 2 188.0023 -0.66 203.0128 C11H6ClNO+ 2 203.0132 -1.94 217.0288 C12H8ClNO+ 2 217.0289 -0.38 273.091 C13H19Cl2N2+ 1 273.092 -3.48 291.1014 C13H21Cl2N2O+ 1 291.1025 -3.9 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 153.0331 354586.6 1 173.9859 522364.1 1 188.0022 7826439.5 25 203.0128 815119.2 2 217.0288 19745728 63 273.091 309602432 999 291.1014 26506888 85 //