ACCESSION: MSBNK-Eawag-EQ300903
RECORD_TITLE: Primaquine; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-002r-9530000000-5c70a8800c55df1915e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 0.5
  69.0699 C5H9+ 1 69.0699 -0.24
  86.0964 C5H12N+ 1 86.0964 -0.07
  131.0601 C8H7N2+ 1 131.0604 -2.1
  132.0683 C8H8N2+ 1 132.0682 0.68
  144.0683 C9H8N2+ 1 144.0682 0.63
  160.0632 C9H8N2O+ 1 160.0631 0.35
  172.063 C10H8N2O+ 1 172.0631 -0.55
  174.0788 C10H10N2O+ 1 174.0788 0.26
  175.0865 C10H11N2O+ 1 175.0866 -0.34
  186.0791 C11H10N2O+ 1 186.0788 1.7
  187.0866 C11H11N2O+ 1 187.0866 -0.16
  201.1019 C12H13N2O+ 1 201.1022 -1.49
  227.1178 C14H15N2O+ 1 227.1179 -0.22
  241.1335 C15H17N2O+ 1 241.1335 -0.29
  243.1492 C15H19N2O+ 1 243.1492 -0.08
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  67.0543 1052061.2 4
  69.0699 58436698.1 263
  86.0964 221742853.8 999
  131.0601 245550.7 1
  132.0683 1559262.1 7
  144.0683 728456.7 3
  160.0632 2924999.4 13
  172.063 243015.7 1
  174.0788 9008288.7 40
  175.0865 142721140 642
  186.0791 502265.2 2
  187.0866 27206400.2 122
  201.1019 1169366.3 5
  227.1178 326515.7 1
  241.1335 36189101.7 163
  243.1492 59830785.7 269
//