ACCESSION: MSBNK-Eawag_Additional_Specs-ET160205
RECORD_TITLE: PRI_247.1079_16.2; 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: 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 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$CHROMATOGRAPHY: RETENTION_TIME 15.9 min
AC$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: splash10-0k9j-0910000000-2bb286dbb05e762d3304
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -1.03
57.0696 C4H9+ 1 57.0699 -4.15
59.049 C3H7O+ 1 59.0491 -2.39
67.0542 C5H7+ 1 67.0542 0.05
79.054 C6H7+ 1 79.0542 -3.25
81.07 C6H9+ 1 81.0699 1.27
91.0542 C7H7+ 1 91.0542 0.15
93.0573 C6H7N+ 1 93.0573 -0.22
95.049 C6H7O+ 1 95.0491 -1.17
103.0542 C8H7+ 1 103.0542 0.13
105.0447 C6H5N2+ 1 105.0447 -0.33
105.0699 C8H9+ 1 105.0699 0.41
115.0548 C9H7+ 1 115.0542 4.81
116.0492 C8H6N+ 1 116.0495 -2.03
117.0572 C8H7N+ 1 117.0573 -1.03
118.0651 C8H8N+ 1 118.0651 -0.39
119.0609 C7H7N2+ 1 119.0604 4.58
120.0439 C7H6NO+ 1 120.0444 -4.08
128.0491 C9H6N+ 1 128.0495 -2.62
129.0571 C9H7N+ 1 129.0573 -1.79
130.0526 C8H6N2+ 1 130.0525 0.77
130.0651 C9H8N+ 1 130.0651 -0.35
131.0603 C8H7N2+ 1 131.0604 -0.19
131.0728 C9H9N+ 1 131.073 -0.92
132.0681 C8H8N2+ 1 132.0682 -0.75
133.0524 C8H7NO+ 1 133.0522 1.39
133.0646 C9H9O+ 1 133.0648 -1.14
134.0599 C8H8NO+ 1 134.06 -1.12
135.0807 C9H11O+ 1 135.0804 1.62
141.0573 C10H7N+ 1 141.0573 0.07
143.0607 C9H7N2+ 1 143.0604 1.92
144.0681 C9H8N2+ 1 144.0682 -0.41
145.076 C9H9N2+ 1 145.076 -0.17
146.06 C9H8NO+ 1 146.06 -0.41
147.0555 C8H7N2O+ 1 147.0553 1.23
155.0601 C10H7N2+ 1 155.0604 -1.96
156.0443 C10H6NO+ 1 156.0444 -0.83
156.0677 C10H8N2+ 1 156.0682 -2.95
157.076 C10H9N2+ 1 157.076 -0.16
158.0838 C10H10N2+ 1 158.0838 -0.19
159.0678 C10H9NO+ 1 159.0679 -0.35
160.04 C9H6NO2+ 1 160.0393 4.03
160.0629 C9H8N2O+ 1 160.0631 -1.15
160.0757 C10H10NO+ 1 160.0757 0.37
161.0709 C9H9N2O+ 1 161.0709 -0.06
162.0424 C8H6N2O2+ 1 162.0424 0.25
162.0554 C9H8NO2+ 1 162.055 2.87
169.0756 C11H9N2+ 1 169.076 -2.33
170.0604 C11H8NO+ 1 170.06 1.88
170.0839 C11H10N2+ 1 170.0838 0.59
171.0552 C10H7N2O+ 1 171.0553 -0.4
171.0916 C11H11N2+ 1 171.0917 -0.73
172.0386 C10H6NO2+ 1 172.0393 -4.04
173.0472 C10H7NO2+ 1 173.0471 0.29
173.0709 C10H9N2O+ 1 173.0709 -0.4
174.0554 C10H8NO2+ 1 174.055 2.61
174.0786 C10H10N2O+ 1 174.0788 -1
175.0865 C10H11N2O+ 1 175.0866 -0.45
176.0586 C9H8N2O2+ 1 176.058 3.19
184.0629 C11H8N2O+ 1 184.0631 -1.16
184.0763 C12H10NO+ 1 184.0757 3.53
185.0709 C11H9N2O+ 1 185.0709 -0.43
186.0787 C11H10N2O+ 1 186.0788 -0.29
189.0654 C10H9N2O2+ 1 189.0659 -2.45
199.0864 C12H11N2O+ 1 199.0866 -0.8
200.0944 C12H12N2O+ 1 200.0944 0.08
201.1021 C12H13N2O+ 1 201.1022 -0.74
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
55.0542 2083.9 1
57.0696 1482.9 1
59.049 6848.6 5
67.0542 1302 1
79.054 1562.9 1
81.07 1915.6 1
91.0542 5085.6 3
93.0573 25799.6 20
95.049 1698.5 1
103.0542 1547.9 1
105.0447 2494.4 1
105.0699 1653.2 1
115.0548 1313.3 1
116.0492 1904 1
117.0572 126009.1 97
118.0651 7928.7 6
119.0609 4177.6 3
120.0439 8601 6
128.0491 12086.5 9
129.0571 11227.5 8
130.0526 13572.6 10
130.0651 36058.2 28
131.0603 48606 37
131.0728 36925.4 28
132.0681 37446.5 29
133.0524 1549.4 1
133.0646 1637.5 1
134.0599 6477.5 5
135.0807 1310.7 1
141.0573 6766.4 5
143.0607 18920.7 14
144.0681 354084.4 274
145.076 1034556.8 803
146.06 4848.9 3
147.0555 5052.1 3
155.0601 12052.3 9
156.0443 11722.8 9
156.0677 4294.6 3
157.076 136291.5 105
158.0838 914928.1 710
159.0678 93034.8 72
160.04 13548.5 10
160.0629 27292.1 21
160.0757 35598.2 27
161.0709 6885.7 5
162.0424 8692 6
162.0554 4170.7 3
169.0756 16460.6 12
170.0604 4117.3 3
170.0839 8054.6 6
171.0552 57753.5 44
171.0916 8539.6 6
172.0386 1664.9 1
173.0472 5759.8 4
173.0709 88286.5 68
174.0554 178137.5 138
174.0786 373649.3 290
175.0865 85165.3 66
176.0586 6980.1 5
184.0629 17376 13
184.0763 7907.7 6
185.0709 63085.6 48
186.0787 1286373.4 999
189.0654 8924.1 6
199.0864 49861 38
200.0944 13462.2 10
201.1021 740426.2 575
//
