MassBank Record: ET160001



 PRI_260.1759_12.9; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: ET160001
RECORD_TITLE: PRI_260.1759_12.9; LC-ESI-QFT; MS2; CE: 15-90; 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, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
COMMENT: CONFIDENCE Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1600

CH$NAME: PRI_260.1759_12.9 CH$NAME: Primaquine CH$NAME: 4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Reference Standard CH$FORMULA: C15H21N3O CH$EXACT_MASS: 259.1685 CH$SMILES: COC1=CC2=CC=CN=C2C(NC(C)CCCN)=C1 CH$IUPAC: InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3 CH$LINK: CAS 90-34-6 CH$LINK: CHEBI 8405 CH$LINK: KEGG C07627 CH$LINK: PUBCHEM CID:4908 CH$LINK: INCHIKEY INDBQLZJXZLFIT-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4739
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$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 13.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 79.0212 MS$FOCUSED_ION: PRECURSOR_M/Z 260.1757 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$SPLASH: splash10-001i-2900000000-d3dfd1b72d458ffd07d7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0544 C5H7+ 1 67.0542 2.88 69.07 C5H9+ 1 69.0699 1.64 84.0805 C5H10N+ 1 84.0808 -3.4 86.0964 C5H12N+ 1 86.0964 -0.88 130.0651 C9H8N+ 1 130.0651 -0.12 131.0603 C8H7N2+ 1 131.0604 -0.8 132.068 C8H8N2+ 1 132.0682 -1.28 134.0596 C8H8NO+ 1 134.06 -3.06 143.0602 C9H7N2+ 1 143.0604 -0.94 144.068 C9H8N2+ 1 144.0682 -1.04 145.0759 C9H9N2+ 1 145.076 -1.14 157.0764 C10H9N2+ 1 157.076 2.2 159.0676 C10H9NO+ 1 159.0679 -1.48 160.0629 C9H8N2O+ 1 160.0631 -1.15 161.071 C9H9N2O+ 1 161.0709 0.07 172.063 C10H8N2O+ 1 172.0631 -0.61 173.0706 C10H9N2O+ 1 173.0709 -1.85 174.0785 C10H10N2O+ 1 174.0788 -1.81 175.0863 C10H11N2O+ 1 175.0866 -1.48 185.0707 C11H9N2O+ 1 185.0709 -1.35 186.0783 C11H10N2O+ 1 186.0788 -2.66 187.0864 C11H11N2O+ 1 187.0866 -1.17 198.1146 C13H14N2+ 1 198.1151 -2.83 199.0865 C12H11N2O+ 1 199.0866 -0.6 226.1103 C14H14N2O+ 1 226.1101 1.04 241.1333 C15H17N2O+ 1 241.1335 -1.16 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 67.0544 30410.3 14 69.07 795810 367 84.0805 2795.3 1 86.0964 555906.1 256 130.0651 43039.4 19 131.0603 376561.9 173 132.068 2163389 999 134.0596 26288.6 12 143.0602 49194.6 22 144.068 589666.1 272 145.0759 297137.7 137 157.0764 28815.8 13 159.0676 31919.9 14 160.0629 507406.5 234 161.071 5083.8 2 172.063 85070.5 39 173.0706 33726.4 15 174.0785 84673 39 175.0863 444264.8 205 185.0707 18223.1 8 186.0783 38915.3 17 187.0864 121775.3 56 198.1146 15228.8 7 199.0865 21086.9 9 226.1103 9661.5 4 241.1333 11258.6 5 //