ACCESSION: MSBNK-Athens_Univ-AU274102
RECORD_TITLE: Hydroxychloroquine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2741

CH$NAME: Hydroxychloroquine
CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₆ClN₃O
CH$EXACT_MASS: 335.1764401
CH$SMILES: CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1
CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)
CH$LINK: CAS 747-36-4
CH$LINK: CHEBI 5801
CH$LINK: KEGG D08050
CH$LINK: PUBCHEM CID:3652
CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3526
CH$LINK: COMPTOX DTXSID8023135

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 3.770 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 336.1832
MS$FOCUSED_ION: PRECURSOR_M/Z 336.1837
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-000j-0179000000-3f55152e583e9386651c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  158.1527 C9H20NO+ 2 158.1539 -7.65
  159.1553 C8[13]CH20NO+ 1 159.1578 -15.98
  164.0245 C10H2N3+ 3 164.0243 1.06
  179.0359 C12H5NO+ 2 179.0366 -3.62
  191.0347 C13H5NO+ 2 191.0366 -9.85
  247.0989 C14H16ClN2+ 2 247.0997 -3.13
  248.1018 C13[13]CH16ClN2+ 1 248.1036 -7.15
  249.0959 C14H16[37]ClN2+ 1 249.0973 -5.56
  250.0984 C15H12N3O+ 2 250.0975 3.51
  336.1832 C18H27ClN3O+ 1 336.1837 -1.41
  337.1862 C17[13]CH27ClN3O+ 1 337.1876 -4.23
  338.1801 C18H27[37]ClN3O+ 1 338.1813 -3.45
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  158.1527 55400 155
  159.1553 5568 15
  164.0245 3868 10
  179.0359 4200 11
  191.0347 2436 6
  247.0989 289900 813
  248.1018 44304 124
  249.0959 78480 220
  250.0984 7980 22
  336.1832 355932 999
  337.1862 62028 174
  338.1801 82392 231
//