ACCESSION: MSBNK-Eawag_Additional_Specs-ET160102
RECORD_TITLE: PRI_275.1391_17.2; LC-ESI-QFT; MS2; CE: 30; 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 30 (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-1190000000-d7134c3802162fb14ce2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.67
57.0699 C4H9+ 1 57.0699 0.76
60.0808 C3H10N+ 1 60.0808 0.24
69.0698 C5H9+ 1 69.0699 -0.82
71.0854 C5H11+ 1 71.0855 -1.36
83.049 C5H7O+ 1 83.0491 -1.7
83.0856 C6H11+ 1 83.0855 0.64
85.1012 C6H13+ 1 85.1012 0.74
89.0598 C4H9O2+ 1 89.0597 1.06
101.0598 C5H9O2+ 1 101.0597 0.73
111.0805 C7H11O+ 1 111.0804 0.35
175.0866 C10H11N2O+ 1 175.0866 0.23
187.0966 C9H15O4+ 1 187.0965 0.4
257.1284 C15H17N2O2+ 1 257.1285 -0.17
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
55.0542 5191 32
57.0699 8525.4 53
60.0808 4282.7 26
69.0698 1946.5 12
71.0854 1301.6 8
83.049 1566.8 9
83.0856 7729.3 48
85.1012 1998.5 12
89.0598 1112.8 7
101.0598 11353.2 71
111.0805 4370.3 27
175.0866 16297.9 102
187.0966 1148.2 7
257.1284 158706.7 999
//
