ACCESSION: MSBNK-Eawag_Additional_Specs-ET160601
RECORD_TITLE: PRI_275.1026_12.7; 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 1606

CH$NAME: PRI_275.1026_12.7
CH$NAME: 4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₄H₁₄N₂O₄
CH$EXACT_MASS: 274.0954
CH$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 12.4 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 275.1026
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$SPLASH: splash10-004i-0090000000-dd98cfc2cbd39310ddea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0494 C5H7O+ 1 83.0491 2.75
  101.0598 C5H9O2+ 1 101.0597 0.63
  147.0559 C8H7N2O+ 1 147.0553 4.43
  175.0502 C9H7N2O2+ 1 175.0502 -0.02
  216.0655 C12H10NO3+ 1 216.0655 -0.14
  229.0971 C13H13N2O2+ 1 229.0972 -0.41
  242.0694 C13H10N2O3+ 1 242.0686 3.5
  257.0922 C14H13N2O3+ 1 257.0921 0.55
  275.1026 C14H15N2O4+ 1 275.1026 -0.08
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  83.0494 2996.4 1
  101.0598 30029.6 12
  147.0559 4277.4 1
  175.0502 121574.5 51
  216.0655 4095.5 1
  229.0971 4822.1 2
  242.0694 3782 1
  257.0922 99374.4 42
  275.1026 2363024 999
//