ACCESSION: MSBNK-Athens_Univ-AU274103
RECORD_TITLE: Hydroxychloroquine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 3.769 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$SPLASH: splash10-0002-0390000000-6a097ae5c0f27d9fd01d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  156.0675 C10H8N2+ 2 156.0682 -4.76
  158.1528 C9H20NO+ 2 158.1539 -7.49
  159.1558 C8[13]CH20NO+ 1 159.1578 -13.1
  164.0247 C9H7ClN+ 3 164.0262 -8.78
  166.0217 C9H7[37]ClN+ 1 166.0238 -12.42
  179.0356 C9H8ClN2+ 2 179.0371 -7.84
  180.0381 C8[13]CH8ClN2+ 1 180.041 -16.02
  181.0331 C9H8[37]ClN2+ 1 181.0347 -8.8
  191.0358 C10H8ClN2+ 2 191.0371 -6.51
  192.0405 C9[13]CH8ClN2+ 1 192.041 -2.34
  193.0328 C10H8[37]ClN2+ 1 193.0347 -9.69
  205.0519 C14H7NO+ 2 205.0522 -1.36
  247.0989 C14H16ClN2+ 2 247.0997 -2.95
  248.1018 C13[13]CH16ClN2+ 1 248.1036 -6.9
  249.096 C14H16[37]ClN2+ 1 249.0973 -5.04
  250.0991 C14H17ClNO+ 2 250.0993 -0.95
  336.1821 C18H27ClN3O+ 1 336.1837 -4.95
  337.1857 C17[13]CH27ClN3O+ 1 337.1876 -5.73
  338.1797 C18H27[37]ClN3O+ 1 338.1813 -4.68
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  156.0675 2080 5
  158.1528 104684 262
  159.1558 11720 29
  164.0247 8236 20
  166.0217 2836 7
  179.0356 40224 100
  180.0381 3920 9
  181.0331 10024 25
  191.0358 23800 59
  192.0405 3660 9
  193.0328 7364 18
  205.0519 4040 10
  247.0989 399040 999
  248.1018 59544 149
  249.096 108032 270
  250.0991 9736 24
  336.1821 19884 49
  337.1857 4316 10
  338.1797 6296 15
//