ACCESSION: MSBNK-Eawag_Additional_Specs-ET160602
RECORD_TITLE: PRI_275.1026_12.7; 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: 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 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$CHROMATOGRAPHY: RETENTION_TIME 12.4 min
AC$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: splash10-004i-1890000000-50c048e4eade49ba7256
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.42
59.0492 C3H7O+ 1 59.0491 1.16
83.0491 C5H7O+ 1 83.0491 -0.74
98.0601 C5H8NO+ 1 98.06 0.71
101.0597 C5H9O2+ 1 101.0597 0.24
147.0552 C8H7N2O+ 1 147.0553 -0.88
160.0396 C9H6NO2+ 1 160.0393 2.16
162.0555 C9H8NO2+ 1 162.055 3.24
174.0551 C10H8NO2+ 1 174.055 0.6
175.0503 C9H7N2O2+ 1 175.0502 0.38
176.0706 C10H10NO2+ 1 176.0706 -0.03
177.0664 C9H9N2O2+ 1 177.0659 2.97
202.0729 C11H10N2O2+ 1 202.0737 -3.85
203.0815 C11H11N2O2+ 1 203.0815 0.03
212.0714 C13H10NO2+ 1 212.0706 3.84
214.0502 C12H8NO3+ 1 214.0499 1.31
215.0815 C12H11N2O2+ 1 215.0815 -0.07
216.0654 C12H10NO3+ 1 216.0655 -0.69
229.0973 C13H13N2O2+ 1 229.0972 0.59
234.076 C12H12NO4+ 1 234.0761 -0.45
242.0685 C13H10N2O3+ 1 242.0686 -0.35
257.0921 C14H13N2O3+ 1 257.0921 0.08
275.1026 C14H15N2O4+ 1 275.1026 0.02
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
55.0543 61386.6 69
59.0492 11541.8 13
83.0491 42900.3 48
98.0601 25866.3 29
101.0597 236308.3 268
147.0552 41983.7 47
160.0396 4480.5 5
162.0555 1730.6 1
174.0551 5246.3 5
175.0503 821007.3 932
176.0706 18895.2 21
177.0664 1693.2 1
202.0729 7359.5 8
203.0815 26019.4 29
212.0714 1715.5 1
214.0502 5686.6 6
215.0815 7903.8 8
216.0654 19773.7 22
229.0973 66293.2 75
234.076 5128.8 5
242.0685 33944.8 38
257.0921 212833.3 241
275.1026 879884 999
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