ACCESSION: MSBNK-Eawag-EQ01043605
RECORD_TITLE: Hydroxychloroquine; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-004l-1910000000-8fefd959cd6e0154d212
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0021 C3HO+ 1 53.0022 -1.25
  58.0652 C3H8N+ 1 58.0651 1.55
  69.0699 C5H9+ 1 69.0699 0.91
  74.06 C3H8NO+ 1 74.06 -1.09
  84.0806 C5H10N+ 1 84.0808 -1.52
  90.0915 C4H12NO+ 2 90.0913 1.31
  98.0964 C6H12N+ 1 98.0964 -0.03
  102.0915 C5H12NO+ 2 102.0913 1.08
  117.0572 C8H7N+ 1 117.0573 -1.07
  129.0575 C9H7N+ 1 129.0573 1.34
  144.0683 C9H8N2+ 1 144.0682 0.89
  155.0607 C10H7N2+ 1 155.0604 2.4
  156.0682 C10H8N2+ 1 156.0682 0.27
  158.1539 C9H20NO+ 2 158.1539 -0.01
  162.0106 C9H5ClN+ 2 162.0105 0.54
  164.0262 C9H7ClN+ 2 164.0262 0.49
  177.0341 C10H8ClN+ 2 177.034 0.95
  178.0287 C12H4NO+ 2 178.0287 -0.24
  179.0371 C9H8ClN2+ 2 179.0371 0.12
  191.0371 C10H8ClN2+ 2 191.0371 0.06
  203.0373 C11H8ClN2+ 2 203.0371 1.35
  205.0528 C11H10ClN2+ 2 205.0527 0.41
  247.0999 C14H16ClN2+ 2 247.0997 1
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0021 115276.9 23
  58.0652 443302.7 89
  69.0699 820446.7 166
  74.06 62060.4 12
  84.0806 80606 16
  90.0915 168969.6 34
  98.0964 195201 39
  102.0915 2086079.6 422
  117.0572 71444.4 14
  129.0575 61109 12
  144.0683 506925 102
  155.0607 271686.5 55
  156.0682 810270.5 164
  158.1539 155764 31
  162.0106 94242.4 19
  164.0262 297481.3 60
  177.0341 117299.1 23
  178.0287 278697.8 56
  179.0371 4927240.5 999
  191.0371 2448253.5 496
  203.0373 238077.2 48
  205.0528 1020799.8 206
  247.0999 595179.4 120
//
