ACCESSION: MSBNK-Eawag_Additional_Specs-ET160206
RECORD_TITLE: PRI_247.1079_16.2; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-0a4j-0900000000-bd7f698994b50eb432f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.21
59.0491 C3H7O+ 1 59.0491 -0.36
67.0541 C5H7+ 1 67.0542 -1.59
79.0542 C6H7+ 1 79.0542 -0.72
81.0697 C6H9+ 1 81.0699 -1.56
89.0387 C7H5+ 1 89.0386 1.39
91.0542 C7H7+ 1 91.0542 0.15
93.0572 C6H7N+ 1 93.0573 -0.76
95.0492 C6H7O+ 1 95.0491 0.2
103.0541 C8H7+ 1 103.0542 -1.23
105.0448 C6H5N2+ 1 105.0447 0.53
105.07 C8H9+ 1 105.0699 0.98
115.0543 C9H7+ 1 115.0542 0.38
116.0494 C8H6N+ 1 116.0495 -0.22
117.0572 C8H7N+ 1 117.0573 -0.86
118.065 C8H8N+ 1 118.0651 -0.64
120.0443 C7H6NO+ 1 120.0444 -0.42
128.0494 C9H6N+ 1 128.0495 -0.82
129.0572 C9H7N+ 1 129.0573 -0.7
130.0525 C8H6N2+ 1 130.0525 0
130.065 C9H8N+ 1 130.0651 -0.81
131.0603 C8H7N2+ 1 131.0604 -0.72
131.0728 C9H9N+ 1 131.073 -1.23
132.0681 C8H8N2+ 1 132.0682 -0.98
133.0525 C8H7NO+ 1 133.0522 2.29
133.0645 C9H9O+ 1 133.0648 -1.81
134.0598 C8H8NO+ 1 134.06 -1.57
141.057 C10H7N+ 1 141.0573 -2.34
143.0604 C9H7N2+ 1 143.0604 -0.03
144.0681 C9H8N2+ 1 144.0682 -0.48
145.076 C9H9N2+ 1 145.076 -0.45
146.0596 C9H8NO+ 1 146.06 -3.01
147.0552 C8H7N2O+ 1 147.0553 -0.54
155.0603 C10H7N2+ 1 155.0604 -0.55
156.0444 C10H6NO+ 1 156.0444 0.25
156.0676 C10H8N2+ 1 156.0682 -4.03
157.076 C10H9N2+ 1 157.076 -0.35
158.0838 C10H10N2+ 1 158.0838 -0.5
159.0677 C10H9NO+ 1 159.0679 -0.91
160.0395 C9H6NO2+ 1 160.0393 0.97
160.0628 C9H8N2O+ 1 160.0631 -1.71
160.0757 C10H10NO+ 1 160.0757 -0.19
161.0706 C9H9N2O+ 1 161.0709 -1.86
162.0422 C8H6N2O2+ 1 162.0424 -0.98
162.055 C9H8NO2+ 1 162.055 0.4
169.076 C11H9N2+ 1 169.076 -0.09
170.0597 C11H8NO+ 1 170.06 -2.24
170.0838 C11H10N2+ 1 170.0838 -0.06
171.0552 C10H7N2O+ 1 171.0553 -0.76
171.0914 C11H11N2+ 1 171.0917 -1.37
172.0395 C10H6NO2+ 1 172.0393 0.9
173.0709 C10H9N2O+ 1 173.0709 -0.4
174.0549 C10H8NO2+ 1 174.055 -0.03
175.0866 C10H11N2O+ 1 175.0866 0.06
176.0577 C9H8N2O2+ 1 176.058 -1.64
184.063 C11H8N2O+ 1 184.0631 -0.68
184.0752 C12H10NO+ 1 184.0757 -2.77
185.0709 C11H9N2O+ 1 185.0709 -0.27
186.0787 C11H10N2O+ 1 186.0788 -0.61
187.0863 C11H11N2O+ 1 187.0866 -1.65
189.0656 C10H9N2O2+ 1 189.0659 -1.29
199.0866 C12H11N2O+ 1 199.0866 0.05
200.0946 C12H12N2O+ 1 200.0944 1.13
201.102 C12H13N2O+ 1 201.1022 -1.04
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
55.0542 2104.4 1
59.0491 2571.4 2
67.0541 2133.2 1
79.0542 2093.5 1
81.0697 1471.2 1
89.0387 5731.2 4
91.0542 10673.2 9
93.0572 46276.6 39
95.0492 1709.6 1
103.0541 6009 5
105.0448 2463.6 2
105.07 4776.1 4
115.0543 2204.5 1
116.0494 6610.1 5
117.0572 384617.1 326
118.065 33070 28
120.0443 11043.9 9
128.0494 76170.1 64
129.0572 37363.1 31
130.0525 51534.5 43
130.065 131291.8 111
131.0603 188415.8 160
131.0728 97405 82
132.0681 87290.9 74
133.0525 1464.9 1
133.0645 1836.1 1
134.0598 38071.7 32
141.057 12096.4 10
143.0604 95824.3 81
144.0681 512901.9 435
145.076 1176419.1 999
146.0596 12497.9 10
147.0552 6933.5 5
155.0603 26390.4 22
156.0444 16393.5 13
156.0676 13987.5 11
157.076 372843.3 316
158.0838 931896.6 791
159.0677 154193 130
160.0395 17336.9 14
160.0628 24531.5 20
160.0757 18011.6 15
161.0706 5332.9 4
162.0422 58355.6 49
162.055 14489.4 12
169.076 12495.3 10
170.0597 4506 3
170.0838 5463.1 4
171.0552 80461.7 68
171.0914 6823.8 5
172.0395 1954.8 1
173.0709 47916.7 40
174.0549 297581.3 252
175.0866 40609.1 34
176.0577 5129.1 4
184.063 16512.7 14
184.0752 2310.8 1
185.0709 92218.3 78
186.0787 576616.2 489
187.0863 1412.5 1
189.0656 6843.3 5
199.0866 28962.3 24
200.0946 6883.3 5
201.102 124978.1 106
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