ACCESSION: MSBNK-Eawag_Additional_Specs-ET160605
RECORD_TITLE: PRI_275.1026_12.7; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-a833759b55bf958959ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.63
55.0543 C4H7+ 1 55.0542 0.42
59.0491 C3H7O+ 1 59.0491 0.15
70.0651 C4H8N+ 1 70.0651 0.06
73.0647 C4H9O+ 1 73.0648 -1.52
78.034 C5H4N+ 1 78.0338 1.59
79.0416 C5H5N+ 1 79.0417 -1.27
80.0494 C5H6N+ 1 80.0495 -0.32
83.0491 C5H7O+ 1 83.0491 -0.38
91.0543 C7H7+ 1 91.0542 0.37
92.0496 C6H6N+ 1 92.0495 0.92
96.0442 C5H6NO+ 1 96.0444 -1.98
98.0601 C5H8NO+ 1 98.06 1.02
101.0598 C5H9O2+ 1 101.0597 1.13
104.0494 C7H6N+ 1 104.0495 -0.44
105.045 C6H5N2+ 1 105.0447 2.34
106.0286 C6H4NO+ 1 106.0287 -0.94
110.06 C6H8NO+ 1 110.06 -0.18
111.0314 C5H5NO2+ 1 111.0315 -0.45
119.0604 C7H7N2+ 1 119.0604 0.46
120.0446 C7H6NO+ 1 120.0444 1.5
129.0448 C8H5N2+ 1 129.0447 0.58
130.0285 C8H4NO+ 1 130.0287 -1.69
130.0653 C9H8N+ 1 130.0651 1.19
132.0445 C8H6NO+ 1 132.0444 0.6
146.0599 C9H8NO+ 1 146.06 -0.89
147.0553 C8H7N2O+ 1 147.0553 0.01
148.0758 C9H10NO+ 1 148.0757 1.01
158.0604 C10H8NO+ 1 158.06 2.53
160.0393 C9H6NO2+ 1 160.0393 -0.22
161.0474 C9H7NO2+ 1 161.0471 1.99
162.0546 C9H8NO2+ 1 162.055 -2.5
174.0547 C10H8NO2+ 1 174.055 -1.52
175.0503 C9H7N2O2+ 1 175.0502 0.32
176.0711 C10H10NO2+ 1 176.0706 2.64
184.0756 C12H10NO+ 1 184.0757 -0.6
186.0541 C11H8NO2+ 1 186.055 -4.76
187.0496 C10H7N2O2+ 1 187.0502 -3.01
202.0742 C11H10N2O2+ 1 202.0737 2.63
203.0813 C11H11N2O2+ 1 203.0815 -0.96
213.0657 C12H9N2O2+ 1 213.0659 -0.58
214.0735 C12H10N2O2+ 1 214.0737 -1.07
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
53.0386 8782.3 9
55.0543 329594.7 359
59.0491 73986.3 80
70.0651 1365.8 1
73.0647 1421.9 1
78.034 1289.8 1
79.0416 13436.8 14
80.0494 8042.4 8
83.0491 36352.4 39
91.0543 1319.6 1
92.0496 4427.2 4
96.0442 1929.2 2
98.0601 6176.9 6
101.0598 14247.5 15
104.0494 4440.1 4
105.045 9989.6 10
106.0286 6251.7 6
110.06 4525.5 4
111.0314 14033.4 15
119.0604 15926.2 17
120.0446 2085.7 2
129.0448 17716 19
130.0285 6708.5 7
130.0653 4333.1 4
132.0445 6883.4 7
146.0599 1628.2 1
147.0553 915999.4 999
148.0758 3970 4
158.0604 3950.7 4
160.0393 1893.3 2
161.0474 1723.5 1
162.0546 1453 1
174.0547 7065.4 7
175.0503 51224.6 55
176.0711 9874.1 10
184.0756 1593.8 1
186.0541 7859.3 8
187.0496 9625.9 10
202.0742 1453 1
203.0813 993.2 1
213.0657 14321 15
214.0735 2045.2 2
//
