ACCESSION: MSBNK-Eawag-EQ300905
RECORD_TITLE: Primaquine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3009
CH$NAME: Primaquine
CH$NAME: (4-amino-1-methyl-butyl)-(6-methoxy-8-quinolyl)amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H21N3O
CH$EXACT_MASS: 259.16846
CH$SMILES: O(c1cc(NC(C)CCCN)c2ncccc2c1)C
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$LINK: KEGG
C07627
CH$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 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 260.1758
MS$FOCUSED_ION: PRECURSOR_M/Z 260.1757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00n0-5900000000-cbe196964f610f8bf1ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0024 C3HO+ 1 53.0022 3.19
53.9977 C2NO+ 1 53.9974 3.89
67.0542 C5H7+ 1 67.0542 -0.4
67.9894 C3O2+ 1 67.9893 1.02
69.0699 C5H9+ 1 69.0699 -0.1
86.0964 C5H12N+ 1 86.0964 -0.07
117.0573 C8H7N+ 1 117.0573 0.25
130.0647 C9H8N+ 1 130.0651 -3.04
131.0602 C8H7N2+ 1 131.0604 -1.56
132.0682 C8H8N2+ 1 132.0682 0
143.0604 C9H7N2+ 1 143.0604 0.39
144.0682 C9H8N2+ 1 144.0682 0.14
145.076 C9H9N2+ 1 145.076 0.11
157.0758 C10H9N2+ 1 157.076 -1.24
159.0679 C10H9NO+ 1 159.0679 0.22
160.0631 C9H8N2O+ 1 160.0631 -0.21
161.0715 C9H9N2O+ 1 161.0709 3.42
172.063 C10H8N2O+ 1 172.0631 -0.61
173.0709 C10H9N2O+ 1 173.0709 -0.17
174.0549 C10H8NO2+ 1 174.055 -0.49
174.0788 C10H10N2O+ 1 174.0788 0.03
175.0865 C10H11N2O+ 1 175.0866 -0.4
185.0711 C11H9N2O+ 1 185.0709 0.71
186.0787 C11H10N2O+ 1 186.0788 -0.24
187.0866 C11H11N2O+ 1 187.0866 -0.1
198.0791 C12H10N2O+ 1 198.0788 1.69
198.115 C13H14N2+ 1 198.1151 -0.66
199.0866 C12H11N2O+ 1 199.0866 0.1
200.0944 C12H12N2O+ 1 200.0944 -0.27
201.1023 C12H13N2O+ 1 201.1022 0.2
213.1029 C13H13N2O+ 1 213.1022 2.96
215.1182 C13H15N2O+ 1 215.1179 1.35
226.1106 C14H14N2O+ 1 226.1101 2.28
227.1179 C14H15N2O+ 1 227.1179 0.22
241.1335 C15H17N2O+ 1 241.1335 -0.37
243.1493 C15H19N2O+ 1 243.1492 0.37
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
53.0024 1201764.8 12
53.9977 162413.9 1
67.0542 1992546 20
67.9894 106490.5 1
69.0699 61539455.1 648
86.0964 81513686.3 858
117.0573 217348.9 2
130.0647 257846.1 2
131.0602 1601977 16
132.0682 31435979.2 331
143.0604 1496675.9 15
144.0682 10776632.5 113
145.076 6119625 64
157.0758 1200588.1 12
159.0679 1896173.1 19
160.0631 25889236.9 272
161.0715 145613.6 1
172.063 3233210.4 34
173.0709 1395787.8 14
174.0549 818876.4 8
174.0788 14618187.9 153
175.0865 94869996.6 999
185.0711 254815.3 2
186.0787 2753605.4 28
187.0866 19652734.3 206
198.0791 189186.4 1
198.115 660243 6
199.0866 739021.7 7
200.0944 729332.5 7
201.1023 1063758 11
213.1029 242115.8 2
215.1182 143710.1 1
226.1106 1264166.3 13
227.1179 211798.7 2
241.1335 10707339.3 112
243.1493 1484628.8 15
//
