ACCESSION: MSBNK-Eawag_Additional_Specs-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, 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 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
CH$LINK: COMPTOX
DTXSID8023509
AC$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 15, 30, 45, 60, 70 or 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$CHROMATOGRAPHY: RETENTION_TIME 13.2 min
AC$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
//
