ACCESSION: MSBNK-Eawag_Additional_Specs-ET160104
RECORD_TITLE: PRI_275.1391_17.2; LC-ESI-QFT; MS2; CE: 60; 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 1601
CH$NAME: PRI_275.1391_17.2
CH$NAME: 8-(3-carboxy-1-methylpropylamino)-6-methoxyquinoline
CH$NAME: 4-[(6-methoxyquinolin-8-yl)amino]pentanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H18N2O3
CH$EXACT_MASS: 274.1317
CH$SMILES: COC1=CC2=CC=CN=C2C(NC(C)CCC(O)=O)=C1
CH$IUPAC: InChI=1S/C15H18N2O3/c1-10(5-6-14(18)19)17-13-9-12(20-2)8-11-4-3-7-16-15(11)13/h3-4,7-10,17H,5-6H2,1-2H3,(H,18,19)
CH$LINK: CAS
816-90-0
CH$LINK: PUBCHEM
CID:127542
CH$LINK: INCHIKEY
KIMKJIXTIWKABF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
113154
CH$LINK: COMPTOX
DTXSID40891676
AC$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 60 (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$CHROMATOGRAPHY: RETENTION_TIME 16.8 min
AC$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$FOCUSED_ION: PRECURSOR_M/Z 275.139
MS$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: splash10-056r-8910000000-848e824e064a9e549b04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.24
57.0333 C3H5O+ 1 57.0335 -2.65
57.0699 C4H9+ 1 57.0699 1.28
59.0491 C3H7O+ 1 59.0491 0.15
60.0806 C3H10N+ 1 60.0808 -2.26
69.0698 C5H9+ 1 69.0699 -0.82
71.0856 C5H11+ 1 71.0855 1.17
81.0699 C6H9+ 1 81.0699 -0.08
83.0491 C5H7O+ 1 83.0491 -0.26
83.0854 C6H11+ 1 83.0855 -1.65
95.0853 C7H11+ 1 95.0855 -2.91
101.0597 C5H9O2+ 1 101.0597 -0.16
105.0699 C8H9+ 1 105.0699 0.22
107.0858 C8H11+ 1 107.0855 2.36
132.0679 C8H8N2+ 1 132.0682 -1.97
160.0629 C9H8N2O+ 1 160.0631 -1.4
174.0787 C10H10N2O+ 1 174.0788 -0.2
175.0866 C10H11N2O+ 1 175.0866 -0.17
239.1183 C15H15N2O+ 1 239.1179 1.67
257.1285 C15H17N2O2+ 1 257.1285 0.06
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
55.0542 28843.4 507
57.0333 1226.6 21
57.0699 10280.1 180
59.0491 3198.7 56
60.0806 4118.6 72
69.0698 4989.5 87
71.0856 933.4 16
81.0699 1194.6 21
83.0491 11063 194
83.0854 5090.8 89
95.0853 812.9 14
101.0597 3570.5 62
105.0699 983.7 17
107.0858 896 15
132.0679 7311.9 128
160.0629 7576.4 133
174.0787 993.7 17
175.0866 56813.2 999
239.1183 4589.4 80
257.1285 11684.1 205
//
