MassBank Record: ET160004



 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: ET160004
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$SPLASH: splash10-002r-9530000000-65625d68f98ae8f36ea0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0544 C5H7+ 1 67.0542 2.73 69.07 C5H9+ 1 69.0699 1.35 86.0963 C5H12N+ 1 86.0964 -1.46 131.0603 C8H7N2+ 1 131.0604 -0.42 132.068 C8H8N2+ 1 132.0682 -1.51 144.0678 C9H8N2+ 1 144.0682 -2.77 145.0757 C9H9N2+ 1 145.076 -2.17 160.063 C9H8N2O+ 1 160.0631 -0.96 174.0786 C10H10N2O+ 1 174.0788 -0.77 175.0863 C10H11N2O+ 1 175.0866 -1.54 186.0785 C11H10N2O+ 1 186.0788 -1.47 187.0863 C11H11N2O+ 1 187.0866 -1.39 201.1017 C12H13N2O+ 1 201.1022 -2.88 227.1174 C14H15N2O+ 1 227.1179 -2.2 241.1332 C15H17N2O+ 1 241.1335 -1.53 243.1489 C15H19N2O+ 1 243.1492 -1.27 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 67.0544 28588.5 5 69.07 1282582.6 252 86.0963 5084400 999 131.0603 5838.8 1 132.068 44852.6 8 144.0678 18762.1 3 145.0757 5660.5 1 160.063 64677.3 12 174.0786 187545.2 36 175.0863 3178622 624 186.0785 13182.1 2 187.0863 593762.8 116 201.1017 28186.2 5 227.1174 15296 3 241.1332 826533.4 162 243.1489 1428369.4 280 //