MassBank Record: ET020005



 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: ET020005
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$SPLASH: splash10-000i-0900000000-ea904abb2881d5ae3da2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0026 ClH4N+ 1 53.0027 -1.85 71.0855 C5H11+ 1 71.0855 -0.52 98.0962 C6H12N+ 1 98.0964 -2.1 104.0492 C7H6N+ 1 104.0495 -2.74 131.06 C8H7N2+ 1 131.0604 -2.78 132.0678 C8H8N2+ 1 132.0682 -3.18 133.0758 C8H9N2+ 1 133.076 -1.69 140.0257 C10H4O+ 2 140.0257 0.53 141.0335 C10H5O+ 2 141.0335 -0.22 145.0756 C9H9N2+ 1 145.076 -2.93 146.0834 C9H10N2+ 1 146.0838 -3.22 151.0179 C11H3O+ 2 151.0178 0.39 152.0257 C11H4O+ 2 152.0257 0.29 153.0335 C11H5O+ 2 153.0335 0.06 154.0406 C11H6O+ 1 154.0413 -4.58 160.9788 C9H2ClO+ 2 160.9789 -0.12 164.0253 C12H4O+ 1 164.0257 -2.48 165.0334 C12H5O+ 2 165.0335 -0.49 166.0289 C11H4NO+ 2 166.0287 0.78 167.0366 C11H5NO+ 2 167.0366 -0.03 168.0444 C11H6NO+ 2 168.0444 -0.18 173.9869 C10H3ClO+ 2 173.9867 1.24 176.0022 C10H5ClO+ 2 176.0023 -0.87 181.0522 C12H7NO+ 2 181.0522 -0.31 182.0602 C12H8NO+ 2 182.06 0.99 185.9868 C11H3ClO+ 2 185.9867 0.57 188.0023 C11H5ClO+ 2 188.0023 -0.29 200.0022 C12H5ClO+ 2 200.0023 -0.87 202.0052 C11H5ClNO+ 2 202.0054 -1.13 202.1459 C13H18N2+ 1 202.1464 -2.72 203.013 C11H6ClNO+ 2 203.0132 -1.15 217.0287 C12H8ClNO+ 2 217.0289 -0.84 237.115 C13H18ClN2+ 1 237.1153 -1.07 238.1222 C13H19ClN2+ 1 238.1231 -4.11 273.0915 C13H19Cl2N2+ 1 273.092 -1.58 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 53.0026 460149.9 5 71.0855 1160429 13 98.0962 294709.2 3 104.0492 459742.2 5 131.06 6943683.5 82 132.0678 28437820 336 133.0758 455532.3 5 140.0257 2136719.8 25 141.0335 380591.1 4 145.0756 3295430.8 39 146.0834 3826915 45 151.0179 2280869 27 152.0257 1888250.4 22 153.0335 34447540 408 154.0406 124470 1 160.9788 103933 1 164.0253 128196.2 1 165.0334 1116597 13 166.0289 388244.1 4 167.0366 8039048.5 95 168.0444 18429022 218 173.9869 1321294.6 15 176.0022 86025.2 1 181.0522 2637041.5 31 182.0602 802106.9 9 185.9868 1390571.9 16 188.0023 84335840 999 200.0022 310464.6 3 202.0052 3729676.2 44 202.1459 375601.7 4 203.013 5815801.5 68 217.0287 1897915.4 22 237.115 615808.2 7 238.1222 624958.1 7 273.0915 197585.1 2 //