ACCESSION: MSBNK-Eawag_Additional_Specs-ET160101
RECORD_TITLE: PRI_275.1391_17.2; LC-ESI-QFT; MS2; CE: 15; 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 15 (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: splash10-0a4i-0090000000-6a968d89db96403d7334
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0544 C4H7+ 1 55.0542 3.33
57.0699 C4H9+ 1 57.0699 0.23
60.0808 C3H10N+ 1 60.0808 -0.43
69.0698 C5H9+ 1 69.0699 -0.82
83.0855 C6H11+ 1 83.0855 -0.44
89.0596 C4H9O2+ 1 89.0597 -1.19
101.0595 C5H9O2+ 1 101.0597 -1.94
111.0802 C7H11O+ 1 111.0804 -1.81
175.0864 C10H11N2O+ 1 175.0866 -1.25
187.0962 C9H15O4+ 1 187.0965 -1.47
257.1284 C15H17N2O2+ 1 257.1285 -0.17
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
55.0544 817.1 3
57.0699 3531.3 16
60.0808 5649.6 26
69.0698 1257.2 5
83.0855 4097.3 19
89.0596 1614.8 7
101.0595 1347.9 6
111.0802 1345.1 6
175.0864 1739.3 8
187.0962 7606.2 36
257.1284 210154 999
//
