ACCESSION: MSBNK-Eawag_Additional_Specs-ET160203
RECORD_TITLE: PRI_247.1079_16.2; LC-ESI-QFT; MS2; CE: 45; 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 45 (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-0290000000-e1c4569002b376e6df7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 1 59.0491 -0.19
144.0681 C9H8N2+ 1 144.0682 -0.41
145.0759 C9H9N2+ 1 145.076 -0.65
158.0838 C10H10N2+ 1 158.0838 -0.12
160.0749 C10H10NO+ 1 160.0757 -4.75
173.0712 C10H9N2O+ 1 173.0709 1.62
174.0787 C10H10N2O+ 1 174.0788 -0.2
175.0864 C10H11N2O+ 1 175.0866 -0.97
185.071 C11H9N2O+ 1 185.0709 0.27
186.0787 C11H10N2O+ 1 186.0788 -0.56
190.0733 C10H10N2O2+ 1 190.0737 -1.94
199.0866 C12H11N2O+ 1 199.0866 -0.05
201.102 C12H13N2O+ 1 201.1022 -1.14
203.1176 C12H15N2O+ 1 203.1179 -1.23
205.0969 C11H13N2O2+ 1 205.0972 -1
214.0746 C12H10N2O2+ 1 214.0737 4.26
229.0979 C13H13N2O2+ 1 229.0972 3.12
247.1075 C13H15N2O3+ 1 247.1077 -0.72
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
59.0491 9672.3 2
144.0681 8169.7 1
145.0759 70045.4 15
158.0838 15601.8 3
160.0749 11550.7 2
173.0712 13012.9 2
174.0787 1018333 220
175.0864 129236.5 27
185.071 5420.7 1
186.0787 200943.5 43
190.0733 5857.8 1
199.0866 5776 1
201.102 4622235.5 999
203.1176 7786.8 1
205.0969 14541.6 3
214.0746 9949.2 2
229.0979 14928.3 3
247.1075 81534.5 17
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