ACCESSION: MSBNK-Eawag_Additional_Specs-ET160202
RECORD_TITLE: PRI_247.1079_16.2; LC-ESI-QFT; MS2; CE: 30; 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: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1602

CH$NAME: PRI_247.1079_16.2
CH$NAME: 2-[(6-methoxyquinolin-8-yl)amino]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₃H₁₄N₂O₃
CH$EXACT_MASS: 246.1004
CH$SMILES: COC1=CC2=CC=CN=C2C(NC(C)C(O)=O)=C1
CH$IUPAC: InChI=1S/C13H14N2O3/c1-8(13(16)17)15-11-7-10(18-2)6-9-4-3-5-14-12(9)11/h3-8,15H,1-2H3,(H,16,17)
CH$LINK: PUBCHEM CID:21139611
CH$LINK: INCHIKEY KCYRVQQKJYMPAM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 20000793
CH$LINK: COMPTOX DTXSID00891677

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 15.9 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 247.1077
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$SPLASH: splash10-0udi-0090000000-9f0e81d2f8d6e35aef4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.049 C3H7O+ 1 59.0491 -2.39
  174.0787 C10H10N2O+ 1 174.0788 -0.37
  175.0864 C10H11N2O+ 1 175.0866 -1.14
  189.0654 C10H9N2O2+ 1 189.0659 -2.3
  201.102 C12H13N2O+ 1 201.1022 -1.14
  203.1184 C12H15N2O+ 1 203.1179 2.32
  205.0971 C11H13N2O2+ 1 205.0972 -0.02
  229.0974 C13H13N2O2+ 1 229.0972 1.16
  247.1076 C13H15N2O3+ 1 247.1077 -0.6
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.049 5162.9 1
  174.0787 393006.2 95
  175.0864 74437.3 18
  189.0654 6034.9 1
  201.102 4121374 999
  203.1184 9657 2
  205.0971 17431.1 4
  229.0974 58581.7 14
  247.1076 1921537.4 465
//