MassBank Record: ET020004



 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: ET020004
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$SPLASH: splash10-000i-0930000000-b9822b3aadd3f5abb60d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0855 C5H11+ 1 71.0855 -0.38 131.06 C8H7N2+ 1 131.0604 -3.09 132.0678 C8H8N2+ 1 132.0682 -3.33 140.0255 C10H4O+ 2 140.0257 -1.19 145.0756 C9H9N2+ 1 145.076 -2.72 146.0834 C9H10N2+ 1 146.0838 -3.01 151.0179 C11H3O+ 2 151.0178 0.59 152.0255 C11H4O+ 2 152.0257 -1.03 153.0334 C11H5O+ 2 153.0335 -0.6 154.0411 C11H6O+ 2 154.0413 -1.6 165.0335 C12H5O+ 2 165.0335 -0.07 167.0366 C11H5NO+ 2 167.0366 -0.03 168.0443 C11H6NO+ 2 168.0444 -0.36 173.9862 C10H3ClO+ 1 173.9867 -2.61 181.0522 C12H7NO+ 2 181.0522 -0.14 185.9868 C11H3ClO+ 2 185.9867 0.62 188.0023 C11H5ClO+ 2 188.0023 -0.45 200.0022 C12H5ClO+ 2 200.0023 -0.62 201.1385 C13H17N2+ 1 201.1386 -0.57 202.0053 C11H5ClNO+ 2 202.0054 -0.44 202.1457 C13H18N2+ 1 202.1464 -3.76 203.013 C11H6ClNO+ 2 203.0132 -1.05 217.0288 C12H8ClNO+ 2 217.0289 -0.38 237.1146 C13H18ClN2+ 1 237.1153 -2.92 238.1223 C13H19ClN2+ 1 238.1231 -3.39 273.0911 C13H19Cl2N2+ 1 273.092 -3.37 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 71.0855 2873976.5 17 131.06 4616743.5 27 132.0678 17395376 103 140.0255 758528.9 4 145.0756 2773721.5 16 146.0834 4532497.5 27 151.0179 704060.8 4 152.0255 629551.6 3 153.0334 8073218 48 154.0411 338308.9 2 165.0335 1298201.5 7 167.0366 6677275 39 168.0443 9383450 56 173.9862 673419.6 4 181.0522 3272840.5 19 185.9868 1319670.1 7 188.0023 167099392 999 200.0022 1853475 11 201.1385 800271.4 4 202.0053 3835932.5 22 202.1457 1482467.4 8 203.013 21754600 130 217.0288 31658800 189 237.1146 2020488.6 12 238.1223 2053377.8 12 273.0911 14356658 85 //