ACCESSION: MSBNK-Eawag_Additional_Specs-ET160105
RECORD_TITLE: PRI_275.1391_17.2; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 16.8 min
AC$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: splash10-0a7i-7900000000-c4dc1866dc6d68ee10a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 0.24
57.0699 C4H9+ 1 57.0699 0.06
59.049 C3H7O+ 1 59.0491 -2.56
60.0807 C3H10N+ 1 60.0808 -1.93
67.0542 C5H7+ 1 67.0542 -1.14
69.0697 C5H9+ 1 69.0699 -2.41
79.0542 C6H7+ 1 79.0542 -0.59
81.0703 C6H9+ 1 81.0699 4.6
83.0491 C5H7O+ 1 83.0491 -0.14
83.0854 C6H11+ 1 83.0855 -1.29
91.0541 C7H7+ 1 91.0542 -1.5
105.0697 C8H9+ 1 105.0699 -1.21
131.0602 C8H7N2+ 1 131.0604 -1.49
132.0682 C8H8N2+ 1 132.0682 0.23
144.0681 C9H8N2+ 1 144.0682 -0.41
145.076 C9H9N2+ 1 145.076 -0.03
160.0631 C9H8N2O+ 1 160.0631 0.04
174.0793 C10H10N2O+ 1 174.0788 2.85
175.0865 C10H11N2O+ 1 175.0866 -0.28
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
55.0542 28679.2 999
57.0699 6116.5 213
59.049 5298.2 184
60.0807 4200.2 146
67.0542 1465.1 51
69.0697 4197.3 146
79.0542 1536.9 53
81.0703 989.7 34
83.0491 8601.2 299
83.0854 1487.6 51
91.0541 1264.5 44
105.0697 965.1 33
131.0602 1002.7 34
132.0682 22439 781
144.0681 3267.6 113
145.076 3480.8 121
160.0631 12792.6 445
174.0793 1509.9 52
175.0865 28010.9 975
//
