ACCESSION: MSBNK-Eawag_Additional_Specs-ET020004
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: splash10-000i-0930000000-b9822b3aadd3f5abb60d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0855 C5H11+ 1 71.0855 -0.38
131.06 C8H7N2+ 1 131.0604 -3.09
132.0678 C8H8N2+ 1 132.0682 -3.33
140.0255 C10H4O+ 2 140.0257 -1.19
145.0756 C9H9N2+ 1 145.076 -2.72
146.0834 C9H10N2+ 1 146.0838 -3.01
151.0179 C11H3O+ 2 151.0178 0.59
152.0255 C11H4O+ 2 152.0257 -1.03
153.0334 C11H5O+ 2 153.0335 -0.6
154.0411 C11H6O+ 2 154.0413 -1.6
165.0335 C12H5O+ 2 165.0335 -0.07
167.0366 C11H5NO+ 2 167.0366 -0.03
168.0443 C11H6NO+ 2 168.0444 -0.36
173.9862 C10H3ClO+ 1 173.9867 -2.61
181.0522 C12H7NO+ 2 181.0522 -0.14
185.9868 C11H3ClO+ 2 185.9867 0.62
188.0023 C11H5ClO+ 2 188.0023 -0.45
200.0022 C12H5ClO+ 2 200.0023 -0.62
201.1385 C13H17N2+ 1 201.1386 -0.57
202.0053 C11H5ClNO+ 2 202.0054 -0.44
202.1457 C13H18N2+ 1 202.1464 -3.76
203.013 C11H6ClNO+ 2 203.0132 -1.05
217.0288 C12H8ClNO+ 2 217.0289 -0.38
237.1146 C13H18ClN2+ 1 237.1153 -2.92
238.1223 C13H19ClN2+ 1 238.1231 -3.39
273.0911 C13H19Cl2N2+ 1 273.092 -3.37
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
71.0855 2873976.5 17
131.06 4616743.5 27
132.0678 17395376 103
140.0255 758528.9 4
145.0756 2773721.5 16
146.0834 4532497.5 27
151.0179 704060.8 4
152.0255 629551.6 3
153.0334 8073218 48
154.0411 338308.9 2
165.0335 1298201.5 7
167.0366 6677275 39
168.0443 9383450 56
173.9862 673419.6 4
181.0522 3272840.5 19
185.9868 1319670.1 7
188.0023 167099392 999
200.0022 1853475 11
201.1385 800271.4 4
202.0053 3835932.5 22
202.1457 1482467.4 8
203.013 21754600 130
217.0288 31658800 189
237.1146 2020488.6 12
238.1223 2053377.8 12
273.0911 14356658 85
//
