ACCESSION: MSBNK-Eawag_Additional_Specs-ET010101
RECORD_TITLE: CLC_317.1417_14.6; LC-ESI-QFT; MS2; CE: 15; 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 Tentative identification: substance class known (Level 3)
COMMENT: INTERNAL_ID 101

CH$NAME: CLC_317.1417_14.6
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₈H₂₁ClN₂O
CH$EXACT_MASS: 316.1342
CH$SMILES: N/A
CH$IUPAC: N/A

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 14.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 317.1415
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$SPLASH: splash10-014i-0009000000-6b6c6de087e1c9ad671e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.28
  99.0917 C5H11N2+ 1 99.0917 -0.25
  100.0995 C5H12N2+ 1 100.0995 0
  201.0464 C13H10Cl+ 1 201.0466 -0.82
  217.0417 C13H10ClO+ 1 217.0415 1.02
  229.0643 C17H9O+ 2 229.0648 -2.1
  241.0651 C15H12ClN+ 2 241.0653 -0.74
  243.08 C18H11O+ 2 243.0804 -1.69
  299.1307 C18H20ClN2+ 1 299.131 -0.71
  300.1389 C18H21ClN2+ 1 300.1388 0.27
  317.1415 C18H22ClN2O+ 1 317.1415 0.01
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  58.0652 44127.4 2
  99.0917 485871.9 28
  100.0995 471010.2 27
  201.0464 703208.5 41
  217.0417 134435.8 7
  229.0643 29264.4 1
  241.0651 276120.7 16
  242.0728 244343.9688 14
  243.08 25690.8 1
  299.1307 84964.3 5
  300.1389 773904.3 45
  317.1415 16900572 999
//