MassBank Record: ET160002



 PRI_260.1759_12.9; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET160002
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$SPLASH: splash10-01p6-4290000000-314f515d08e6730a1df9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.07 C5H9+ 1 69.0699 1.21 86.0963 C5H12N+ 1 86.0964 -1.23 174.0781 C10H10N2O+ 1 174.0788 -4.05 175.0863 C10H11N2O+ 1 175.0866 -1.48 176.0934 C8H10N5+ 1 176.0931 1.64 241.1334 C15H17N2O+ 1 241.1335 -0.79 243.1489 C15H19N2O+ 1 243.1492 -1.15 260.1754 C15H22N3O+ 1 260.1757 -1.26 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 69.07 98829 17 86.0963 4531242.5 796 174.0781 6574.5 1 175.0863 2640817.2 464 176.0934 12856.6 2 241.1334 52199 9 243.1489 5681819 999 260.1754 3908600.2 687 //