ACCESSION: MSBNK-Eawag_Additional_Specs-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, 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: splash10-00y0-0390000000-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
//
