ACCESSION: MSBNK-Athens_Univ-AU117802
RECORD_TITLE: Baquiloprim; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.09.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1178

CH$NAME: Baquiloprim
CH$NAME: 5-[[8-(dimethylamino)-7-methylquinolin-5-yl]methyl]pyrimidine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₀N₆
CH$EXACT_MASS: 308.1749446
CH$SMILES: CC1=CC(=C2C=CC=NC2=C1N(C)C)CC3=CN=C(N=C3N)N
CH$IUPAC: InChI=1S/C17H20N6/c1-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-4-6-20-14(13)15(10)23(2)3/h4-7,9H,8H2,1-3H3,(H4,18,19,21,22)
CH$LINK: CAS 102280-35-3
CH$LINK: PUBCHEM CID:9861430
CH$LINK: INCHIKEY AIOWJIMWVFWROP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8037126
CH$LINK: COMPTOX DTXSID90891424

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 309.1725
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1822
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2

PK$SPLASH: splash10-0a4i-0009000000-1614f3a19308bd6d2125
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  171.080 C10H9N3+ 2 171.0791 5.26
  294.1529 C16H18N6+ 1 294.1587 -19.72
  295.1573 C15[13]CH18N6+ 1 295.1626 -17.96
  307.1608 C17H19N6+ 1 307.1666 -18.88
  309.1766 C17H21N6+ 1 309.1822 -18.11
  310.1812 C16[13]CH21N6+ 1 310.1861 -15.8
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  171.08 1644 5
  294.1529 15148 53
  295.1573 2368 8
  307.1608 4052 14
  309.1766 285300 999
  310.1812 35664 124
//