ACCESSION: MSBNK-LCSB-LU027002
RECORD_TITLE: Quinine; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 270
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6003
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6001
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Quinine
CH$NAME: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H24N2O2
CH$EXACT_MASS: 324.1838
CH$SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
CH$IUPAC: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
CH$LINK: CAS
130-95-0
CH$LINK: CHEBI
15854
CH$LINK: PUBCHEM
CID:3034034
CH$LINK: INCHIKEY
LOUPRKONTZGTKE-WZBLMQSHSA-N
CH$LINK: CHEMSPIDER
84989
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.420 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1911
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27545799.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-004i-0109000000-c75e4773fe539734e3ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0652 C3H8N+ 1 58.0651 0.67
67.0542 C5H7+ 1 67.0542 0.04
79.0542 C6H7+ 1 79.0542 -0.18
81.0699 C6H9+ 1 81.0699 0.31
82.0652 C5H8N+ 1 82.0651 0.32
93.0699 C7H9+ 1 93.0699 0.12
96.0807 C6H10N+ 1 96.0808 -0.8
107.0853 C8H11+ 1 107.0855 -1.95
108.0808 C7H10N+ 1 108.0808 0.46
110.0965 C7H12N+ 1 110.0964 0.32
122.0964 C8H12N+ 1 122.0964 -0.08
124.1121 C8H14N+ 1 124.1121 0.42
134.0964 C9H12N+ 1 134.0964 -0.13
135.1041 C9H13N+ 1 135.1043 -0.79
136.1121 C9H14N+ 1 136.1121 0.14
160.0757 C10H10NO+ 1 160.0757 0.09
162.0912 C10H12NO+ 1 162.0913 -0.91
166.1227 C10H16NO+ 1 166.1226 0.19
172.0756 C11H10NO+ 1 172.0757 -0.61
173.0834 C11H11NO+ 1 173.0835 -0.77
174.0915 C11H12NO+ 1 174.0913 1.1
184.0758 C12H10NO+ 1 184.0757 0.46
185.0836 C12H11NO+ 1 185.0835 0.64
186.0914 C12H12NO+ 1 186.0913 0.41
196.0759 C13H10NO+ 1 196.0757 1
198.0914 C13H12NO+ 1 198.0913 0.5
199.0865 C12H11N2O+ 1 199.0866 -0.54
202.0865 C12H12NO2+ 1 202.0863 1.24
210.0918 C14H12NO+ 1 210.0913 2.36
213.102 C13H13N2O+ 1 213.1022 -1.31
224.1069 C15H14NO+ 1 224.107 -0.19
226.1224 C15H16NO+ 1 226.1226 -0.88
227.1176 C14H15N2O+ 1 227.1179 -1.38
239.118 C15H15N2O+ 1 239.1179 0.3
250.1235 C17H16NO+ 1 250.1226 3.55
251.1188 C16H15N2O+ 1 251.1179 3.63
252.1251 C16H16N2O+ 1 252.1257 -2.41
252.1385 C17H18NO+ 1 252.1383 0.72
253.1336 C16H17N2O+ 1 253.1335 0.09
264.1384 C18H18NO+ 1 264.1383 0.34
265.1336 C17H17N2O+ 1 265.1335 0.31
266.1541 C18H20NO+ 1 266.1539 0.72
276.1395 C19H18NO+ 1 276.1383 4.4
278.1538 C19H20NO+ 1 278.1539 -0.54
279.1492 C18H19N2O+ 1 279.1492 0.09
282.1485 C18H20NO2+ 1 282.1489 -1.3
290.1538 C20H20NO+ 1 290.1539 -0.43
297.196 C19H25N2O+ 1 297.1961 -0.46
307.1806 C20H23N2O+ 1 307.1805 0.29
325.191 C20H25N2O2+ 1 325.1911 -0.02
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
58.0652 25870 1
67.0542 47402 2
79.0542 55207.2 2
81.0699 223957.6 11
82.0652 66168.8 3
93.0699 22025.6 1
96.0807 40438.4 2
107.0853 19388.2 1
108.0808 41563.2 2
110.0965 362427.6 18
122.0964 54266.1 2
124.1121 65120.3 3
134.0964 90502.6 4
135.1041 19584.2 1
136.1121 35964.2 1
160.0757 411892 21
162.0912 30979.2 1
166.1227 165577.7 8
172.0756 118413.4 6
173.0834 45238.4 2
174.0915 71322.9 3
184.0758 635436.9 32
185.0836 25496.2 1
186.0914 138523.5 7
196.0759 24431.9 1
198.0914 312967.5 16
199.0865 29991.8 1
202.0865 35709.4 1
210.0918 40448.6 2
213.102 20282.3 1
224.1069 34375.7 1
226.1224 63564.6 3
227.1176 41881.1 2
239.118 28540.6 1
250.1235 24427.2 1
251.1188 28086.9 1
252.1251 22787.2 1
252.1385 29017.5 1
253.1336 507080.1 26
264.1384 268366.8 13
265.1336 21660 1
266.1541 30432 1
276.1395 26630.8 1
278.1538 77270.2 3
279.1492 265034.6 13
282.1485 38533.1 1
290.1538 19817.1 1
297.196 81305.6 4
307.1806 1795792.6 92
325.191 19361576 999
//
