ACCESSION: MSBNK-Eawag_Additional_Specs-ET020005
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$SPLASH: splash10-000i-0900000000-ea904abb2881d5ae3da2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0026 ClH4N+ 1 53.0027 -1.85
  71.0855 C5H11+ 1 71.0855 -0.52
  98.0962 C6H12N+ 1 98.0964 -2.1
  104.0492 C7H6N+ 1 104.0495 -2.74
  131.06 C8H7N2+ 1 131.0604 -2.78
  132.0678 C8H8N2+ 1 132.0682 -3.18
  133.0758 C8H9N2+ 1 133.076 -1.69
  140.0257 C10H4O+ 2 140.0257 0.53
  141.0335 C10H5O+ 2 141.0335 -0.22
  145.0756 C9H9N2+ 1 145.076 -2.93
  146.0834 C9H10N2+ 1 146.0838 -3.22
  151.0179 C11H3O+ 2 151.0178 0.39
  152.0257 C11H4O+ 2 152.0257 0.29
  153.0335 C11H5O+ 2 153.0335 0.06
  154.0406 C11H6O+ 1 154.0413 -4.58
  160.9788 C9H2ClO+ 2 160.9789 -0.12
  164.0253 C12H4O+ 1 164.0257 -2.48
  165.0334 C12H5O+ 2 165.0335 -0.49
  166.0289 C11H4NO+ 2 166.0287 0.78
  167.0366 C11H5NO+ 2 167.0366 -0.03
  168.0444 C11H6NO+ 2 168.0444 -0.18
  173.9869 C10H3ClO+ 2 173.9867 1.24
  176.0022 C10H5ClO+ 2 176.0023 -0.87
  181.0522 C12H7NO+ 2 181.0522 -0.31
  182.0602 C12H8NO+ 2 182.06 0.99
  185.9868 C11H3ClO+ 2 185.9867 0.57
  188.0023 C11H5ClO+ 2 188.0023 -0.29
  200.0022 C12H5ClO+ 2 200.0023 -0.87
  202.0052 C11H5ClNO+ 2 202.0054 -1.13
  202.1459 C13H18N2+ 1 202.1464 -2.72
  203.013 C11H6ClNO+ 2 203.0132 -1.15
  217.0287 C12H8ClNO+ 2 217.0289 -0.84
  237.115 C13H18ClN2+ 1 237.1153 -1.07
  238.1222 C13H19ClN2+ 1 238.1231 -4.11
  273.0915 C13H19Cl2N2+ 1 273.092 -1.58
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  53.0026 460149.9 5
  71.0855 1160429 13
  98.0962 294709.2 3
  104.0492 459742.2 5
  131.06 6943683.5 82
  132.0678 28437820 336
  133.0758 455532.3 5
  140.0257 2136719.8 25
  141.0335 380591.1 4
  145.0756 3295430.8 39
  146.0834 3826915 45
  151.0179 2280869 27
  152.0257 1888250.4 22
  153.0335 34447540 408
  154.0406 124470 1
  160.9788 103933 1
  164.0253 128196.2 1
  165.0334 1116597 13
  166.0289 388244.1 4
  167.0366 8039048.5 95
  168.0444 18429022 218
  173.9869 1321294.6 15
  176.0022 86025.2 1
  181.0522 2637041.5 31
  182.0602 802106.9 9
  185.9868 1390571.9 16
  188.0023 84335840 999
  200.0022 310464.6 3
  202.0052 3729676.2 44
  202.1459 375601.7 4
  203.013 5815801.5 68
  217.0287 1897915.4 22
  237.115 615808.2 7
  238.1222 624958.1 7
  273.0915 197585.1 2
//