ACCESSION: MSBNK-Eawag_Additional_Specs-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, 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: splash10-001i-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
//
