ACCESSION: MSBNK-Eawag_Additional_Specs-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, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
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
CH$LINK: COMPTOX DTXSID50891586

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$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
//