ACCESSION: MSBNK-Eawag_Additional_Specs-ET160005
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-7910000000-6c3e274b81107c5e98eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0543 C5H7+ 1 67.0542 1.84
69.07 C5H9+ 1 69.0699 1.64
84.0806 C5H10N+ 1 84.0808 -2.21
86.0963 C5H12N+ 1 86.0964 -1
130.0647 C9H8N+ 1 130.0651 -3.27
131.0598 C8H7N2+ 1 131.0604 -4.31
132.068 C8H8N2+ 1 132.0682 -1.59
143.0599 C9H7N2+ 1 143.0604 -3.39
144.068 C9H8N2+ 1 144.0682 -1.18
145.0759 C9H9N2+ 1 145.076 -1
157.0759 C10H9N2+ 1 157.076 -0.67
159.0677 C10H9NO+ 1 159.0679 -0.98
160.0629 C9H8N2O+ 1 160.0631 -1.15
161.0703 C9H9N2O+ 1 161.0709 -3.85
172.0628 C10H8N2O+ 1 172.0631 -1.71
173.0709 C10H9N2O+ 1 173.0709 -0.23
174.0786 C10H10N2O+ 1 174.0788 -0.89
175.0864 C10H11N2O+ 1 175.0866 -1.37
185.0711 C11H9N2O+ 1 185.0709 0.87
186.0782 C11H10N2O+ 1 186.0788 -2.98
187.0863 C11H11N2O+ 1 187.0866 -1.33
188.0952 C11H12N2O+ 1 188.0944 4.12
198.1153 C13H14N2+ 1 198.1151 0.81
199.0865 C12H11N2O+ 1 199.0866 -0.6
201.1018 C12H13N2O+ 1 201.1022 -2.23
215.1178 C13H15N2O+ 1 215.1179 -0.23
226.1095 C14H14N2O+ 1 226.1101 -2.41
227.1177 C14H15N2O+ 1 227.1179 -0.97
241.1332 C15H17N2O+ 1 241.1335 -1.53
243.149 C15H19N2O+ 1 243.1492 -0.62
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
67.0543 35257.4 12
69.07 1521969.9 551
84.0806 3789.1 1
86.0963 2656943.5 963
130.0647 10794.5 3
131.0598 20540.7 7
132.068 335112.3 121
143.0599 12493.5 4
144.068 129238.7 46
145.0759 78677.9 28
157.0759 14487.5 5
159.0677 13622 4
160.0629 371817.7 134
161.0703 6096.7 2
172.0628 26528.7 9
173.0709 16291.9 5
174.0786 377851.7 136
175.0864 2755731.5 999
185.0711 3109.4 1
186.0782 50938.1 18
187.0863 589061.6 213
188.0952 4536.5 1
198.1153 4553.2 1
199.0865 6400.8 2
201.1018 30248.1 10
215.1178 3405.4 1
226.1095 29338.4 10
227.1177 5893.7 2
241.1332 422165.5 153
243.149 149347.1 54
//