ACCESSION: MSBNK-Eawag_Additional_Specs-ET160401
RECORD_TITLE: PRI_302.1864_17.0; LC-ESI-QFT; MS2; CE: (160-0.41mz or 15) NCE; 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 1604
CH$NAME: PRI_302.1864_17.0
CH$NAME: N-acetylprimaquine
CH$NAME: N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C17H23N3O2
CH$EXACT_MASS: 301.1790
CH$SMILES: COC1=CC2=CC=CN=C2C(NC(C)CCCNC(C)=O)=C1
CH$IUPAC: InChI=1S/C17H23N3O2/c1-12(6-4-8-18-13(2)21)20-16-11-15(22-3)10-14-7-5-9-19-17(14)16/h5,7,9-12,20H,4,6,8H2,1-3H3,(H,18,21)
CH$LINK: PUBCHEM
CID:157027
CH$LINK: INCHIKEY
YVURERLGLAYCCQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
138213
CH$LINK: COMPTOX
DTXSID50891602
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 160-0.41mz or 15 (mz>350) nominal units
AC$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 17.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0598
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1863
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$SPLASH: splash10-004i-2900000000-1530c2ab5b2a45cac443
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0446 C2H6NO+ 1 60.0444 2.99
60.081 C3H10N+ 1 60.0808 3.23
69.0699 C5H9+ 1 69.0699 0.48
70.065 C4H8N+ 1 70.0651 -2.36
72.0444 C3H6NO+ 1 72.0444 0.41
86.0964 C5H12N+ 1 86.0964 0.05
88.0759 C4H10NO+ 1 88.0757 2.61
97.0645 C6H9O+ 1 97.0648 -3
128.107 C7H14NO+ 1 128.107 0.23
132.0679 C8H8N2+ 1 132.0682 -2.27
160.0631 C9H8N2O+ 1 160.0631 -0.28
175.0866 C10H11N2O+ 1 175.0866 0.23
201.1016 C12H13N2O+ 1 201.1022 -2.98
202.1053 C7H14N4O3+ 1 202.106 -3.67
241.1339 C15H17N2O+ 1 241.1335 1.41
243.1492 C15H19N2O+ 1 243.1492 0.08
284.1723 C12H22N5O3+ 1 284.1717 2.2
302.1862 C17H24N3O2+ 1 302.1863 -0.34
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
60.0446 45389.5 38
60.081 2646.3 2
69.0699 58240.6 49
70.065 1347.5 1
72.0444 89731.3 77
86.0964 393499.4 337
88.0759 1721 1
97.0645 2347.3 2
128.107 1163873.2 999
132.0679 2471.9 2
160.0631 3445.6 2
175.0866 896872.2 769
201.1016 8290.3 7
202.1053 14597.2 12
241.1339 1984.1 1
243.1492 24790.3 21
284.1723 1795.3 1
302.1862 185405.2 159
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