ACCESSION: MSBNK-Eawag_Additional_Specs-ET160603
RECORD_TITLE: PRI_275.1026_12.7; 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: 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 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$CHROMATOGRAPHY: RETENTION_TIME 12.4 min
AC$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: splash10-004j-2910000000-74d1bdaee5c416bd0790
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.2
55.0543 C4H7+ 1 55.0542 0.42
57.0697 C4H9+ 1 57.0699 -2.92
59.0491 C3H7O+ 1 59.0491 0.15
73.0648 C4H9O+ 1 73.0648 -0.16
83.0491 C5H7O+ 1 83.0491 -0.38
98.06 C5H8NO+ 1 98.06 -0.31
101.0597 C5H9O2+ 1 101.0597 0.14
147.0553 C8H7N2O+ 1 147.0553 -0.13
148.0763 C9H10NO+ 1 148.0757 4.12
158.0602 C10H8NO+ 1 158.06 0.88
160.0393 C9H6NO2+ 1 160.0393 -0.03
161.0468 C9H7NO2+ 1 161.0471 -1.92
162.0552 C9H8NO2+ 1 162.055 1.64
174.0552 C10H8NO2+ 1 174.055 1.47
175.0503 C9H7N2O2+ 1 175.0502 0.32
176.0705 C10H10NO2+ 1 176.0706 -0.54
177.0657 C9H9N2O2+ 1 177.0659 -0.87
184.0755 C12H10NO+ 1 184.0757 -1.09
185.0471 C11H7NO2+ 1 185.0471 -0.05
186.0544 C11H8NO2+ 1 186.055 -3.04
188.0708 C11H10NO2+ 1 188.0706 1.09
201.1027 C12H13N2O+ 1 201.1022 2.49
202.0735 C11H10N2O2+ 1 202.0737 -0.79
203.0812 C11H11N2O2+ 1 203.0815 -1.69
211.0866 C13H11N2O+ 1 211.0866 0.1
212.0708 C13H10NO2+ 1 212.0706 0.97
214.0498 C12H8NO3+ 1 214.0499 -0.42
214.0733 C12H10N2O2+ 1 214.0737 -2
215.0813 C12H11N2O2+ 1 215.0815 -0.9
216.0656 C12H10NO3+ 1 216.0655 0.56
229.0972 C13H13N2O2+ 1 229.0972 0.03
242.0689 C13H10N2O3+ 1 242.0686 1.22
257.0919 C14H13N2O3+ 1 257.0921 -0.85
275.1028 C14H15N2O4+ 1 275.1026 0.46
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
53.0386 4699 6
55.0543 272670 348
57.0697 3198.3 4
59.0491 50570.1 64
73.0648 1808.1 2
83.0491 127310.3 162
98.06 31687.9 40
101.0597 206264 263
147.0553 411515.2 526
148.0763 1821.3 2
158.0602 1688 2
160.0393 8000.2 10
161.0468 2157.9 2
162.0552 5780.6 7
174.0552 8540.2 10
175.0503 781379 999
176.0705 37041.3 47
177.0657 1030.2 1
184.0755 1803.9 2
185.0471 1405.8 1
186.0544 6896.5 8
188.0708 4598.9 5
201.1027 1883.5 2
202.0735 12383.2 15
203.0812 21120.6 27
211.0866 4877 6
212.0708 6967.4 8
214.0498 4948.8 6
214.0733 6103.9 7
215.0813 6214.3 7
216.0656 8861.3 11
229.0972 46810.1 59
242.0689 33049 42
257.0919 20693.8 26
275.1028 30689.8 39
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