ACCESSION: MSBNK-Eawag-EQ01043604
RECORD_TITLE: Hydroxychloroquine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10436
CH$NAME: Hydroxychloroquine
CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol
CH$NAME: 2-[4-[(7-chloranylquinolin-4-yl)amino]pentyl-ethyl-amino]ethanol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H26ClN3O
CH$EXACT_MASS: 335.1764401
CH$SMILES: CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO
CH$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$LINK: KEGG C07043
CH$LINK: PUBCHEM CID:3652
CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3526
AC$INSTRUMENT: Q Exactive
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.686 min
MS$FOCUSED_ION: BASE_PEAK 168.5957
MS$FOCUSED_ION: PRECURSOR_M/Z 336.1837
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 84149324.3
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0fbd-1930000000-b175119b9abb26fe1be5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 1.68
  67.0543 C5H7+ 1 67.0542 0.37
  69.0699 C5H9+ 1 69.0699 1.03
  86.0963 C5H12N+ 1 86.0964 -0.97
  90.0914 C4H12NO+ 2 90.0913 1.05
  98.0964 C6H12N+ 1 98.0964 -0.49
  102.0915 C5H12NO+ 2 102.0913 1.08
  156.0684 C10H8N2+ 1 156.0682 1.05
  158.154 C9H20NO+ 2 158.1539 0.67
  163.0182 C9H6ClN+ 2 163.0183 -0.66
  164.0262 C9H7ClN+ 2 164.0262 0.3
  179.0371 C9H8ClN2+ 2 179.0371 0.29
  191.0372 C10H8ClN2+ 2 191.0371 0.61
  205.0528 C11H10ClN2+ 2 205.0527 0.49
  247.0998 C14H16ClN2+ 2 247.0997 0.63
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  58.0652 356647.8 72
  67.0543 71253.9 14
  69.0699 1427346.8 290
  86.0963 136284.5 27
  90.0914 435916.8 88
  98.0964 195723.6 39
  102.0915 3460197 703
  156.0684 446344.2 90
  158.154 1244558.1 252
  163.0182 82764.5 16
  164.0262 343135.2 69
  179.0371 4915527 999
  191.0372 3179368.8 646
  205.0528 1018677 207
  247.0998 4460477.5 906
//
