ACCESSION: MSBNK-Eawag_Additional_Specs-ET070403
RECORD_TITLE: FLU_352.1520_18.8; LC-ESI-QFT; MS2; CE: (160-0.41mz or 15) NCE; 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 704

CH$NAME: FLU_352.1520_18.8
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₉H₂₀F₃NO₂
CH$EXACT_MASS: 351.1446
CH$SMILES: N/A
CH$IUPAC: N/A

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$MASS_SPECTROMETRY: COLLISION_ENERGY 160-0.41mz or 15 (mz>350) nominal units
AC$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 18.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0598
MS$FOCUSED_ION: PRECURSOR_M/Z 352.1519
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$SPLASH: splash10-000f-6900000000-667e93a0182075dff70b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0808 C3H10N+ 1 60.0808 0.4
  86.06 C4H8NO+ 1 86.06 0
  97.0647 C6H9O+ 1 97.0648 -1.35
  101.0596 C5H9O2+ 1 101.0597 -1.35
  111.0807 C7H11O+ 1 111.0804 2.69
  113.0597 C6H9O2+ 1 113.0597 -0.05
  115.0748 C6H11O2+ 1 115.0754 -4.92
  123.0802 C8H11O+ 1 123.0804 -2.2
  125.0598 C7H9O2+ 1 125.0597 0.59
  131.0699 CH10FN3O3+ 2 131.0701 -1.68
  190.1226 C12H16NO+ 1 190.1226 -0.27
  194.1158 C9H15F3N+ 1 194.1151 3.76
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  60.0808 1321.5 27
  86.06 40155.4 850
  97.0647 10376.1 219
  101.0596 6577.5 139
  111.0807 1611.6 34
  113.0597 1483.8 31
  115.0748 2195.4 46
  123.0802 3389.8 71
  125.0598 1648.3 34
  131.0699 2531.1 53
  190.1226 47192.8 999
  194.1158 2726.2 57
//