ACCESSION: MSBNK-Eawag_Additional_Specs-ET160106
RECORD_TITLE: PRI_275.1391_17.2; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-001i-5900000000-a51b20e79ae4b5033eb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.79
57.0334 C3H5O+ 1 57.0335 -2.13
57.0698 C4H9+ 1 57.0699 -0.64
59.0491 C3H7O+ 1 59.0491 -0.53
60.0805 C3H10N+ 1 60.0808 -4.09
67.0542 C5H7+ 1 67.0542 -0.25
69.0699 C5H9+ 1 69.0699 -0.39
79.0542 C6H7+ 1 79.0542 0.3
81.0701 C6H9+ 1 81.0699 2.63
83.0491 C5H7O+ 1 83.0491 0.11
91.0542 C7H7+ 1 91.0542 -0.29
105.0699 C8H9+ 1 105.0699 0.03
131.0603 C8H7N2+ 1 131.0604 -0.42
132.0681 C8H8N2+ 1 132.0682 -0.53
144.0682 C9H8N2+ 1 144.0682 0.28
145.0762 C9H9N2+ 1 145.076 0.93
160.063 C9H8N2O+ 1 160.0631 -0.96
175.0863 C10H11N2O+ 1 175.0866 -1.42
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
55.0543 25485.7 545
57.0334 1167.9 24
57.0698 3339.4 71
59.0491 3887.4 83
60.0805 1408.8 30
67.0542 1365.9 29
69.0699 1522.4 32
79.0542 1429.7 30
81.0701 1728.6 36
83.0491 4294.9 91
91.0542 3132.2 67
105.0699 1254.4 26
131.0603 6589.6 140
132.0681 46695 999
144.0682 4258.2 91
145.0762 4226.4 90
160.063 8897.3 190
175.0863 7474 159
//
