ACCESSION: MSBNK-Eawag-EQ300904
RECORD_TITLE: Primaquine; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-002r-9810000000-89e3b0e2b3cb4d1e9293
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.43
67.0542 C5H7+ 1 67.0542 -0.1
69.0699 C5H9+ 1 69.0699 -0.24
86.0964 C5H12N+ 1 86.0964 -0.18
131.0601 C8H7N2+ 1 131.0604 -2.1
132.0682 C8H8N2+ 1 132.0682 -0.07
143.0604 C9H7N2+ 1 143.0604 0.39
144.0682 C9H8N2+ 1 144.0682 0.07
145.0761 C9H9N2+ 1 145.076 0.73
157.0757 C10H9N2+ 1 157.076 -1.75
159.0676 C10H9NO+ 1 159.0679 -1.73
160.063 C9H8N2O+ 1 160.0631 -0.53
161.0709 C9H9N2O+ 1 161.0709 -0.18
172.063 C10H8N2O+ 1 172.0631 -0.43
173.0707 C10H9N2O+ 1 173.0709 -1.33
174.0788 C10H10N2O+ 1 174.0788 0.09
175.0865 C10H11N2O+ 1 175.0866 -0.45
186.0787 C11H10N2O+ 1 186.0788 -0.24
187.0866 C11H11N2O+ 1 187.0866 -0.16
199.0861 C12H11N2O+ 1 199.0866 -2.61
200.0943 C12H12N2O+ 1 200.0944 -0.67
201.102 C12H13N2O+ 1 201.1022 -1.39
213.1023 C13H13N2O+ 1 213.1022 0.14
215.118 C13H15N2O+ 1 215.1179 0.51
226.1098 C14H14N2O+ 1 226.1101 -1.26
227.118 C14H15N2O+ 1 227.1179 0.31
228.1258 C14H16N2O+ 1 228.1257 0.24
241.1334 C15H17N2O+ 1 241.1335 -0.45
243.1491 C15H19N2O+ 1 243.1492 -0.25
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
53.0023 663979.6 4
67.0542 1343476.9 8
69.0699 71580507.7 448
86.0964 159611752.1 999
131.0601 532689.9 3
132.0682 6571428.2 41
143.0604 280228.8 1
144.0682 3027094.1 18
145.0761 1615111.2 10
157.0757 318073 1
159.0676 254536.9 1
160.063 10664178.2 66
161.0709 206646.9 1
172.063 792404 4
173.0707 758599.8 4
174.0788 14680327.9 91
175.0865 138625167.2 867
186.0787 1650818.2 10
187.0866 30651611.4 191
199.0861 301429.8 1
200.0943 676150.9 4
201.102 1635794.1 10
213.1023 179163.9 1
215.118 281143.3 1
226.1098 610402.5 3
227.118 168046 1
228.1258 183223.8 1
241.1334 28957970.8 181
243.1491 16371581.6 102
//
