ACCESSION: MSBNK-Eawag_Additional_Specs-ET160204
RECORD_TITLE: PRI_247.1079_16.2; LC-ESI-QFT; MS2; CE: 60; 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 60 (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-0970000000-f6e9a7202fb8127153c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 1 59.0491 -1.04
93.0571 C6H7N+ 1 93.0573 -1.62
117.0571 C8H7N+ 1 117.0573 -1.88
119.0604 C7H7N2+ 1 119.0604 0.13
130.0652 C9H8N+ 1 130.0651 0.26
131.0604 C8H7N2+ 1 131.0604 -0.04
132.0679 C8H8N2+ 1 132.0682 -1.89
144.0681 C9H8N2+ 1 144.0682 -0.41
145.076 C9H9N2+ 1 145.076 -0.24
147.0551 C8H7N2O+ 1 147.0553 -1.15
157.0759 C10H9N2+ 1 157.076 -0.86
158.0838 C10H10N2+ 1 158.0838 -0.19
159.0679 C10H9NO+ 1 159.0679 0.22
160.0629 C9H8N2O+ 1 160.0631 -1.4
160.0756 C10H10NO+ 1 160.0757 -0.31
161.0711 C9H9N2O+ 1 161.0709 0.69
169.0762 C11H9N2+ 1 169.076 1.27
170.084 C11H10N2+ 1 170.0838 0.65
171.0554 C10H7N2O+ 1 171.0553 0.47
171.0918 C11H11N2+ 1 171.0917 0.67
173.0468 C10H7NO2+ 1 173.0471 -1.73
173.0709 C10H9N2O+ 1 173.0709 -0.05
174.0787 C10H10N2O+ 1 174.0788 -0.14
175.0865 C10H11N2O+ 1 175.0866 -0.68
176.0577 C9H8N2O2+ 1 176.058 -1.58
184.0759 C12H10NO+ 1 184.0757 1.19
185.0709 C11H9N2O+ 1 185.0709 -0.05
186.0787 C11H10N2O+ 1 186.0788 -0.13
189.0662 C10H9N2O2+ 1 189.0659 1.78
190.0737 C10H10N2O2+ 1 190.0737 0.22
199.0864 C12H11N2O+ 1 199.0866 -1.1
200.0941 C12H12N2O+ 1 200.0944 -1.67
201.1021 C12H13N2O+ 1 201.1022 -0.69
205.0973 C11H13N2O2+ 1 205.0972 0.57
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
59.0491 8683 3
93.0571 5921.9 2
117.0571 16195.2 5
119.0604 5277.3 1
130.0652 2885.5 1
131.0604 14005.4 5
132.0679 7601.2 2
144.0681 114843.4 41
145.076 514019.5 187
147.0551 5663.1 2
157.0759 20938.2 7
158.0838 304913.5 111
159.0679 24354.7 8
160.0629 11585.6 4
160.0756 44827.2 16
161.0711 5948.4 2
169.0762 7225.4 2
170.084 5820.3 2
171.0554 18407.6 6
171.0918 4974.8 1
173.0468 4592.7 1
173.0709 74144.9 27
174.0787 896290.1 326
175.0865 124748.7 45
176.0577 5597.2 2
184.0759 10017.2 3
185.0709 32209.1 11
186.0787 1188529.1 433
189.0662 6018.4 2
190.0737 15556 5
199.0864 31127.4 11
200.0941 12416.9 4
201.1021 2739778 999
205.0973 5329.7 1
//
