MassBank Record: ET020001



 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: ET020001
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$SPLASH: splash10-0ue9-0900000000-10cf83ffcae23744bbc0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0025 ClH4N+ 1 53.0027 -3.74 71.0854 C5H11+ 1 71.0855 -1.22 104.0492 C7H6N+ 1 104.0495 -2.65 117.057 C8H7N+ 1 117.0573 -3 118.0648 C8H8N+ 1 118.0651 -3.01 127.0178 C9H3O+ 2 127.0178 -0.56 131.06 C8H7N2+ 1 131.0604 -2.78 132.0678 C8H8N2+ 1 132.0682 -2.87 133.0756 C8H9N2+ 1 133.076 -3.19 138.0099 C10H2O+ 2 138.01 -1.06 140.0257 C10H4O+ 2 140.0257 0.1 141.0336 C10H5O+ 2 141.0335 1.13 145.0756 C9H9N2+ 1 145.076 -2.72 146.0835 C9H10N2+ 1 146.0838 -2.67 147.0916 C9H11N2+ 1 147.0917 -0.78 151.018 C11H3O+ 2 151.0178 0.92 152.0258 C11H4O+ 2 152.0257 1.08 153.0336 C11H5O+ 2 153.0335 0.51 154.0413 C11H6O+ 2 154.0413 -0.04 166.0287 C11H4NO+ 2 166.0287 -0.12 167.0367 C11H5NO+ 2 167.0366 0.51 168.0444 C11H6NO+ 2 168.0444 0.06 173.9868 C10H3ClO+ 2 173.9867 0.44 174.9955 C7H7Cl2N+ 1 174.995 2.88 176.0024 C10H5ClO+ 2 176.0023 0.49 181.0528 C12H7NO+ 2 181.0522 3.23 188.0024 C11H5ClO+ 2 188.0023 0.4 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 53.0025 503219.4 9 71.0854 57283.5 1 91.0539 675969.375 12 104.0492 4192689 78 105.0571 1933911.25 36 106.0649 1348531.875 25 117.057 3947552.5 73 118.0648 4266718.5 79 125.0148 557337.8125 10 127.0178 548874.6 10 131.06 7225374.5 134 132.0678 28970670 540 133.0756 3330819.8 62 138.0099 277974.3 5 140.0257 9871821 184 141.0336 952885.4 17 145.0756 4679174 87 146.0835 1300568.8 24 147.0916 68516.6 1 151.018 3742901.2 69 152.0258 4676786 87 153.0336 53595512 999 154.0413 213758.3 3 160.9792 566769.4375 10 166.0287 711179.2 13 167.0367 5558805.5 103 168.0444 10326697 192 173.9868 2797516.8 52 174.9955 66699.9 1 176.0024 55277.4 1 181.0528 120731.4 2 188.0024 5038154.5 93 202.0059 551562.5625 10 //