ACCESSION: MSBNK-Athens_Univ-AU274104
RECORD_TITLE: Hydroxychloroquine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 3.761 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$FOCUSED_ION: BASE_PEAK 336.1831
MS$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: splash10-0002-0970000000-6d32b1a5d674356f3dde
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
130.1209 C7H16NO+ 2 130.1226 -13.02
140.1417 C9H18N+ 1 140.1434 -12.24
144.0668 C9H8N2+ 2 144.0682 -9.74
155.0595 C10H7N2+ 2 155.0604 -5.33
156.0668 C10H8N2+ 2 156.0682 -9.11
156.1378 C9H18NO+ 2 156.1383 -3.08
157.0687 C9[13]CH8N2+ 1 157.0721 -21.76
158.1526 C9H20NO+ 2 158.1539 -8.38
159.1555 C8[13]CH20NO+ 1 159.1578 -14.99
163.0172 C10HN3+ 3 163.0165 4.09
164.0247 C9H7ClN+ 3 164.0262 -8.88
166.0221 C9H7[37]ClN+ 1 166.0238 -9.8
177.0316 C11H3N3+ 3 177.0321 -3.35
178.0275 C12H4NO+ 2 178.0287 -7.05
179.0358 C9H8ClN2+ 2 179.0371 -6.81
180.0385 C8[13]CH8ClN2+ 1 180.041 -13.53
181.0328 C9H8[37]ClN2+ 1 181.0347 -9.95
182.0356 C10H4N3O+ 2 182.0349 3.82
191.0359 C10H8ClN2+ 2 191.0371 -6.22
192.0401 C9[13]CH8ClN2+ 1 192.041 -4.52
193.0328 C10H8[37]ClN2+ 1 193.0347 -9.78
194.0361 C10H9ClNO+ 2 194.0367 -3.38
195.0063 C15HN+ 1 195.0104 -20.83
203.0364 C14H5NO+ 2 203.0366 -0.65
204.0441 C14H6NO+ 2 204.0444 -1.33
205.0512 C11H10ClN2+ 2 205.0527 -7.46
206.0575 C10[13]CH10ClN2+ 1 206.0566 4.15
207.0482 C11H10[37]ClN2+ 1 207.0503 -10.34
208.0554 C11H11ClNO+ 2 208.0524 14.59
247.099 C14H16ClN2+ 2 247.0997 -2.5
248.1019 C13[13]CH16ClN2+ 1 248.1036 -6.57
249.0959 C14H16[37]ClN2+ 1 249.0973 -5.32
250.0997 C14H17ClNO+ 2 250.0993 1.46
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
130.1209 1356 8
140.1417 968 5
144.0668 2480 14
155.0595 3416 20
156.0668 9928 58
156.1378 944 5
157.0687 1140 6
158.1526 43908 259
159.1555 4960 29
163.0172 1536 9
164.0247 9020 53
166.0221 2044 12
177.0316 1440 8
178.0275 2772 16
179.0358 103212 610
180.0385 11380 67
181.0328 30008 177
182.0356 1828 10
191.0359 55804 330
192.0401 8760 51
193.0328 15204 89
194.0361 1860 11
195.0063 892 5
203.0364 1876 11
204.0441 1644 9
205.0512 18156 107
206.0575 3712 21
207.0482 4580 27
208.0554 1348 7
247.099 168836 999
248.1019 25780 152
249.0959 44588 263
250.0997 3852 22
//
