ACCESSION: MSBNK-Eawag_Additional_Specs-ET160604
RECORD_TITLE: PRI_275.1026_12.7; 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: 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 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$CHROMATOGRAPHY: RETENTION_TIME 12.4 min
AC$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: splash10-0002-3900000000-c7b00b7d71736cf32634
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.25
55.0543 C4H7+ 1 55.0542 0.42
57.0335 C3H5O+ 1 57.0335 -0.72
57.07 C4H9+ 1 57.0699 2.16
59.0491 C3H7O+ 1 59.0491 0.15
70.0652 C4H8N+ 1 70.0651 0.78
73.065 C4H9O+ 1 73.0648 3.4
83.0491 C5H7O+ 1 83.0491 -0.74
98.0601 C5H8NO+ 1 98.06 1.12
101.0597 C5H9O2+ 1 101.0597 0.24
111.0313 C5H5NO2+ 1 111.0315 -1.44
119.0601 C7H7N2+ 1 119.0604 -2.14
129.0452 C8H5N2+ 1 129.0447 3.53
130.0652 C9H8N+ 1 130.0651 0.8
132.0444 C8H6NO+ 1 132.0444 0.15
147.0553 C8H7N2O+ 1 147.0553 0.01
148.0754 C9H10NO+ 1 148.0757 -2.1
158.0602 C10H8NO+ 1 158.06 1.07
160.039 C9H6NO2+ 1 160.0393 -2.03
161.0476 C9H7NO2+ 1 161.0471 2.73
162.0549 C9H8NO2+ 1 162.055 -0.52
174.0549 C10H8NO2+ 1 174.055 -0.55
175.0503 C9H7N2O2+ 1 175.0502 0.32
176.0707 C10H10NO2+ 1 176.0706 0.31
184.0756 C12H10NO+ 1 184.0757 -0.6
185.0478 C11H7NO2+ 1 185.0471 3.51
185.0713 C11H9N2O+ 1 185.0709 2.22
186.0553 C11H8NO2+ 1 186.055 1.64
187.0503 C10H7N2O2+ 1 187.0502 0.41
188.0711 C11H10NO2+ 1 188.0706 2.69
201.1026 C12H13N2O+ 1 201.1022 1.84
202.0734 C11H10N2O2+ 1 202.0737 -1.58
203.081 C11H11N2O2+ 1 203.0815 -2.48
211.0861 C13H11N2O+ 1 211.0866 -2.41
212.0702 C13H10NO2+ 1 212.0706 -2.15
213.0657 C12H9N2O2+ 1 213.0659 -0.96
214.0733 C12H10N2O2+ 1 214.0737 -1.58
215.0807 C12H11N2O2+ 1 215.0815 -3.69
229.0971 C13H13N2O2+ 1 229.0972 -0.37
242.0687 C13H10N2O3+ 1 242.0686 0.6
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
53.0386 6644.7 7
55.0543 331262.7 393
57.0335 1717.3 2
57.07 1502.1 1
59.0491 82405.8 97
70.0652 1394.4 1
73.065 1102.5 1
83.0491 85260 101
98.0601 12050.2 14
101.0597 63464.8 75
111.0313 1276.5 1
119.0601 953 1
129.0452 1215.1 1
130.0652 1184.4 1
132.0444 4239.5 5
147.0553 840141.5 999
148.0754 2380.3 2
158.0602 3521 4
160.039 4386.9 5
161.0476 1408 1
162.0549 1734.6 2
174.0549 12224.8 14
175.0503 250500.6 297
176.0707 22029.2 26
184.0756 2013.5 2
185.0478 1965.1 2
185.0713 970.7 1
186.0553 10091.3 11
187.0503 4334 5
188.0711 1787.3 2
201.1026 1104.3 1
202.0734 7837.4 9
203.081 4425.8 5
211.0861 1947.4 2
212.0702 4977.9 5
213.0657 9073.6 10
214.0733 7887.5 9
215.0807 1109 1
229.0971 6001.5 7
242.0687 7406.4 8
//
