MassBank Record: ET020003



 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: ET020003
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$SPLASH: splash10-00y0-0390000000-f2237689a2e4828986d0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0855 C5H11+ 1 71.0855 -0.52 132.0677 C8H8N2+ 1 132.0682 -3.93 145.0756 C9H9N2+ 1 145.076 -3.2 146.0835 C9H10N2+ 1 146.0838 -2.6 153.0333 C11H5O+ 2 153.0335 -0.99 167.0365 C11H5NO+ 2 167.0366 -0.15 168.044 C11H6NO+ 2 168.0444 -2.08 173.9871 C10H3ClO+ 2 173.9867 2.05 181.0521 C12H7NO+ 2 181.0522 -0.69 185.9867 C11H3ClO+ 2 185.9867 0.25 188.0023 C11H5ClO+ 2 188.0023 -0.29 200.0025 C12H5ClO+ 2 200.0023 0.98 201.1383 C13H17N2+ 1 201.1386 -1.72 202.0052 C11H5ClNO+ 2 202.0054 -0.93 202.1457 C13H18N2+ 1 202.1464 -3.61 203.013 C11H6ClNO+ 2 203.0132 -1.15 217.0288 C12H8ClNO+ 2 217.0289 -0.38 237.1142 C13H18ClN2+ 1 237.1153 -4.82 238.1233 C13H19ClN2+ 1 238.1231 0.72 273.091 C13H19Cl2N2+ 1 273.092 -3.59 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 71.0855 1237134.2 7 132.0677 2171665.2 13 145.0756 787255.1 4 146.0835 1279454.2 7 153.0333 1182913.4 7 167.0365 1289312.1 7 168.044 1107137.5 6 173.9871 373087.8 2 181.0521 1629203.8 9 185.9867 255243.4 1 188.0023 82226480 500 200.0025 943473.9 5 201.1383 503197 3 202.0052 868780.4 5 202.1457 641156.6 3 203.013 10842698 65 217.0288 84256928 512 237.1142 1023005.8 6 238.1233 576870 3 273.091 164137904 999 //