ACCESSION: MSBNK-Eawag-EQ300906
RECORD_TITLE: Primaquine; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-00o9-3900000000-6209d7be74ea608e7fc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 2.43
53.9976 C2NO+ 1 53.9974 2.41
67.0542 C5H7+ 1 67.0542 0.05
67.9894 C3O2+ 1 67.9893 1.02
69.0699 C5H9+ 1 69.0699 -0.24
86.0964 C5H12N+ 1 86.0964 -0.3
117.0572 C8H7N+ 1 117.0573 -0.6
130.0653 C9H8N+ 1 130.0651 1.26
131.0603 C8H7N2+ 1 131.0604 -0.26
132.0682 C8H8N2+ 1 132.0682 -0.07
143.0603 C9H7N2+ 1 143.0604 -0.17
144.0682 C9H8N2+ 1 144.0682 0
145.076 C9H9N2+ 1 145.076 -0.24
157.0758 C10H9N2+ 1 157.076 -1.3
159.0678 C10H9NO+ 1 159.0679 -0.6
160.063 C9H8N2O+ 1 160.0631 -0.46
161.071 C9H9N2O+ 1 161.0709 0.44
172.063 C10H8N2O+ 1 172.0631 -0.78
173.0709 C10H9N2O+ 1 173.0709 -0.11
174.0549 C10H8NO2+ 1 174.055 -0.32
174.0787 C10H10N2O+ 1 174.0788 -0.37
175.0865 C10H11N2O+ 1 175.0866 -0.51
185.0711 C11H9N2O+ 1 185.0709 0.6
186.0788 C11H10N2O+ 1 186.0788 0.08
187.0865 C11H11N2O+ 1 187.0866 -0.26
198.079 C12H10N2O+ 1 198.0788 1.24
198.115 C13H14N2+ 1 198.1151 -0.86
199.0867 C12H11N2O+ 1 199.0866 0.81
200.0947 C12H12N2O+ 1 200.0944 1.33
201.1019 C12H13N2O+ 1 201.1022 -1.59
226.1102 C14H14N2O+ 1 226.1101 0.69
241.1334 C15H17N2O+ 1 241.1335 -0.58
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
53.0023 1529264.5 21
53.9976 246033.5 3
67.0542 1765194.4 24
67.9894 147538.6 2
69.0699 42451964.5 587
86.0964 37245933.9 515
117.0572 1278989.7 17
130.0653 957479.7 13
131.0603 6492117.9 89
132.0682 72132327.6 999
143.0603 1703056.5 23
144.0682 20130377 278
145.076 11375551.6 157
157.0758 938805.9 13
159.0678 2588214.5 35
160.063 29489176.3 408
161.071 186797.8 2
172.063 4745660.7 65
173.0709 1436137.8 19
174.0549 1140851.6 15
174.0787 7168429.6 99
175.0865 39754547.1 550
185.0711 822394.1 11
186.0788 2688301.5 37
187.0865 9911733 137
198.079 191686.9 2
198.115 902235.1 12
199.0867 721245 9
200.0947 226654.3 3
201.1019 240169.5 3
226.1102 792738 10
241.1334 1952127.9 27
//
