ACCESSION: MSBNK-LCSB-LU027004
RECORD_TITLE: Quinine; LC-ESI-QFT; MS2; CE: 60; 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 5998
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5996
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 28685277.5
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: splash10-00ai-6930000000-fd1bd13c743fa55e06b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.12
53.0386 C4H5+ 1 53.0386 0.39
53.9975 C2NO+ 1 53.9974 1.02
54.0338 C3H4N+ 1 54.0338 -0.76
55.0542 C4H7+ 1 55.0542 0.18
56.0494 C3H6N+ 1 56.0495 -0.51
57.0573 C3H7N+ 1 57.0573 -0.21
58.0651 C3H8N+ 1 58.0651 -0.71
65.0385 C5H5+ 1 65.0386 -0.54
66.0463 C5H6+ 1 66.0464 -0.94
67.0416 C4H5N+ 1 67.0417 -0.61
67.0542 C5H7+ 1 67.0542 -0.76
68.0494 C4H6N+ 1 68.0495 -0.87
69.0572 C4H7N+ 1 69.0573 -1.35
69.0698 C5H9+ 1 69.0699 -0.95
70.0651 C4H8N+ 1 70.0651 -0.6
77.0385 C6H5+ 1 77.0386 -0.49
78.0465 C6H6+ 1 78.0464 0.76
79.0542 C6H7+ 1 79.0542 -0.57
80.0494 C5H6N+ 1 80.0495 -0.64
81.0698 C6H9+ 1 81.0699 -0.34
82.0651 C5H8N+ 1 82.0651 -0.33
83.0729 C5H9N+ 1 83.073 -0.91
84.0808 C5H10N+ 1 84.0808 -0.03
86.0601 C4H8NO+ 1 86.06 0.13
91.0542 C7H7+ 1 91.0542 -0.17
92.0621 C7H8+ 1 92.0621 0.51
93.0573 C6H7N+ 1 93.0573 0.23
93.0699 C7H9+ 1 93.0699 0.04
94.0651 C6H8N+ 1 94.0651 -0.07
95.0491 C6H7O+ 1 95.0491 0.02
95.073 C6H9N+ 1 95.073 0.2
95.0855 C7H11+ 1 95.0855 -0.15
96.0808 C6H10N+ 1 96.0808 -0.25
103.0542 C8H7+ 1 103.0542 -0.49
105.0447 C6H5N2+ 1 105.0447 -0.34
105.0699 C8H9+ 1 105.0699 0.26
106.0651 C7H8N+ 1 106.0651 -0.18
107.0729 C7H9N+ 1 107.073 -0.14
107.0854 C8H11+ 1 107.0855 -0.81
108.0807 C7H10N+ 1 108.0808 -0.38
109.0648 C7H9O+ 1 109.0648 -0.01
109.0886 C7H11N+ 1 109.0886 -0.13
109.1013 C8H13+ 1 109.1012 0.68
110.0964 C7H12N+ 1 110.0964 0.04
115.0543 C9H7+ 1 115.0542 0.24
116.0495 C8H6N+ 1 116.0495 0.36
117.0572 C8H7N+ 1 117.0573 -0.98
117.0698 C9H9+ 1 117.0699 -0.48
118.0651 C8H8N+ 1 118.0651 -0.22
119.0604 C7H7N2+ 1 119.0604 0.16
119.073 C8H9N+ 1 119.073 0.07
119.0854 C9H11+ 1 119.0855 -0.91
120.0808 C8H10N+ 1 120.0808 0.42
121.0647 C8H9O+ 1 121.0648 -1.14
121.0886 C8H11N+ 1 121.0886 0.39
122.0964 C8H12N+ 1 122.0964 -0.2
124.0756 C7H10NO+ 1 124.0757 -0.93
124.1121 C8H14N+ 1 124.1121 0.17
129.0573 C9H7N+ 1 129.0573 -0.14
130.065 C9H8N+ 1 130.0651 -0.7
131.0729 C9H9N+ 1 131.073 -0.21
131.0855 C10H11+ 1 131.0855 -0.46
132.0807 C9H10N+ 1 132.0808 -0.3
133.0648 C9H9O+ 1 133.0648 0
134.0964 C9H12N+ 1 134.0964 -0.36
135.1042 C9H13N+ 1 135.1043 -0.22
136.0755 C8H10NO+ 1 136.0757 -1.37
136.1121 C9H14N+ 1 136.1121 0.36
138.1276 C9H16N+ 1 138.1277 -0.93
141.0572 C10H7N+ 1 141.0573 -0.97
142.0652 C10H8N+ 1 142.0651 0.55
143.073 C10H9N+ 1 143.073 0.04
144.0809 C10H10N+ 1 144.0808 0.69
145.0522 C9H7NO+ 1 145.0522 0.24
145.0647 C10H9O+ 1 145.0648 -0.94
146.06 C9H8NO+ 1 146.06 -0.58
146.0963 C10H12N+ 1 146.0964 -0.64
147.0681 C9H9NO+ 1 147.0679 1.31
148.0391 C8H6NO2+ 1 148.0393 -1.2
148.0753 C9H10NO+ 1 148.0757 -2.7
148.1122 C10H14N+ 1 148.1121 0.54
154.0651 C11H8N+ 1 154.0651 -0.18
155.0729 C11H9N+ 1 155.073 -0.26
156.0684 C10H8N2+ 1 156.0682 1.54
156.0808 C11H10N+ 1 156.0808 0.25
157.052 C10H7NO+ 1 157.0522 -1.14
157.0889 C11H11N+ 1 157.0886 1.63
158.06 C10H8NO+ 1 158.06 0.05
159.0678 C10H9NO+ 1 159.0679 -0.6
160.0756 C10H10NO+ 1 160.0757 -0.3
161.0467 C9H7NO2+ 1 161.0471 -2.87
162.0914 C10H12NO+ 1 162.0913 0.12
166.0653 C12H8N+ 1 166.0651 0.86
166.1226 C10H16NO+ 1 166.1226 -0.54
167.0729 C12H9N+ 1 167.073 -0.13
168.0683 C11H8N2+ 1 168.0682 0.36
168.0806 C12H10N+ 1 168.0808 -1.02
169.0522 C11H7NO+ 1 169.0522 -0.22
169.076 C11H9N2+ 1 169.076 -0.35
169.0887 C12H11N+ 1 169.0886 0.81
170.06 C11H8NO+ 1 170.06 -0.11
170.0838 C11H10N2+ 1 170.0838 -0.24
171.0678 C11H9NO+ 1 171.0679 -0.27
172.0756 C11H10NO+ 1 172.0757 -0.43
173.0835 C11H11NO+ 1 173.0835 -0.15
174.0551 C10H8NO2+ 1 174.055 0.88
174.0913 C11H12NO+ 1 174.0913 -0.31
175.0627 C10H9NO2+ 1 175.0628 -0.59
176.0343 C12H4N2+ 1 176.0369 -14.87
176.0704 C10H10NO2+ 1 176.0706 -1.26
179.0732 C13H9N+ 1 179.073 1.43
180.0807 C13H10N+ 1 180.0808 -0.42
181.076 C12H9N2+ 1 181.076 -0.13
181.0885 C13H11N+ 1 181.0886 -0.57
182.0601 C12H8NO+ 1 182.06 0.09
182.0838 C12H10N2+ 1 182.0838 -0.53
182.0964 C13H12N+ 1 182.0964 -0.21
183.0679 C12H9NO+ 1 183.0679 0.27
183.1042 C13H13N+ 1 183.1043 -0.02
184.0757 C12H10NO+ 1 184.0757 0.04
185.0835 C12H11NO+ 1 185.0835 -0.35
186.0549 C11H8NO2+ 1 186.055 -0.12
186.0913 C12H12NO+ 1 186.0913 -0.16
187.0992 C12H13NO+ 1 187.0992 0.43
188.0706 C11H10NO2+ 1 188.0706 0.09
188.1072 C12H14NO+ 1 188.107 1.02
189.0783 C11H11NO2+ 1 189.0784 -0.94
190.0861 C11H12NO2+ 1 190.0863 -0.75
191.0584 C13H7N2+ 1 191.0604 -10.47
191.073 C14H9N+ 1 191.073 0.13
192.0808 C14H10N+ 1 192.0808 0
193.0886 C14H11N+ 1 193.0886 -0.21
194.06 C13H8NO+ 1 194.06 -0.14
194.086 C13H10N2+ 1 194.0838 10.83
194.0964 C14H12N+ 1 194.0964 -0.27
195.0679 C13H9NO+ 1 195.0679 0.19
195.0916 C13H11N2+ 1 195.0917 -0.38
195.1042 C14H13N+ 1 195.1043 -0.4
196.0636 C12H8N2O+ 1 196.0631 2.49
196.0757 C13H10NO+ 1 196.0757 -0.17
196.0992 C13H12N2+ 1 196.0995 -1.29
197.0712 C12H9N2O+ 1 197.0709 1.42
197.0835 C13H11NO+ 1 197.0835 -0.14
198.0801 C12H10N2O+ 1 198.0788 6.6
198.0913 C13H12NO+ 1 198.0913 -0.42
199.0629 C12H9NO2+ 1 199.0628 0.72
199.0866 C12H11N2O+ 1 199.0866 -0.15
199.0989 C13H13NO+ 1 199.0992 -1.09
200.0706 C12H10NO2+ 1 200.0706 0.21
200.1069 C13H14NO+ 1 200.107 -0.45
201.0783 C12H11NO2+ 1 201.0784 -0.45
201.1026 C12H13N2O+ 1 201.1022 1.87
202.0863 C12H12NO2+ 1 202.0863 0.33
204.0809 C15H10N+ 1 204.0808 0.81
205.078 C14H9N2+ 1 205.076 9.4
205.0882 C15H11N+ 1 205.0886 -2
206.0595 C14H8NO+ 1 206.06 -2.81
206.0856 C14H10N2+ 1 206.0838 8.71
206.096 C15H12N+ 1 206.0964 -2.26
207.067 C14H9NO+ 1 207.0679 -4.17
207.0917 C14H11N2+ 1 207.0917 -0.07
207.1042 C15H13N+ 1 207.1043 -0.45
208.0757 C14H10NO+ 1 208.0757 -0.16
208.0994 C14H12N2+ 1 208.0995 -0.41
208.1112 C15H14N+ 1 208.1121 -4.16
209.0725 C13H9N2O+ 1 209.0709 7.32
209.0835 C14H11NO+ 1 209.0835 -0.21
209.108 C14H13N2+ 1 209.1073 3.27
209.1195 C15H15N+ 1 209.1199 -2.07
210.0793 C13H10N2O+ 1 210.0788 2.52
210.0912 C14H12NO+ 1 210.0913 -0.62
211.0865 C13H11N2O+ 1 211.0866 -0.22
211.0991 C14H13NO+ 1 211.0992 -0.52
212.0943 C13H12N2O+ 1 212.0944 -0.41
212.1069 C14H14NO+ 1 212.107 -0.35
213.1025 C13H13N2O+ 1 213.1022 1.41
214.0862 C13H12NO2+ 1 214.0863 -0.47
214.122 C14H16NO+ 1 214.1226 -2.93
215.0935 C13H13NO2+ 1 215.0941 -2.5
216.1018 C13H14NO2+ 1 216.1019 -0.48
217.0886 C16H11N+ 1 217.0886 0.23
218.0856 C15H10N2+ 1 218.0838 8.1
218.0962 C16H12N+ 1 218.0964 -1.01
219.0913 C15H11N2+ 1 219.0917 -1.52
219.1039 C16H13N+ 1 219.1043 -1.82
220.0757 C15H10NO+ 1 220.0757 -0.08
220.1005 C15H12N2+ 1 220.0995 4.68
220.1121 C16H14N+ 1 220.1121 0.09
221.0838 C15H11NO+ 1 221.0835 1.12
221.1072 C15H13N2+ 1 221.1073 -0.36
221.1199 C16H15N+ 1 221.1199 -0.03
222.091 C15H12NO+ 1 222.0913 -1.68
222.1154 C15H14N2+ 1 222.1151 1.32
223.0868 C14H11N2O+ 1 223.0866 0.83
223.0992 C15H13NO+ 1 223.0992 -0.01
224.0944 C14H12N2O+ 1 224.0944 0.03
224.1066 C15H14NO+ 1 224.107 -1.55
225.1021 C14H13N2O+ 1 225.1022 -0.42
225.1146 C15H15NO+ 1 225.1148 -0.91
226.1224 C15H16NO+ 1 226.1226 -1.08
227.1179 C14H15N2O+ 1 227.1179 -0.1
231.1037 C17H13N+ 1 231.1043 -2.31
232.0758 C16H10NO+ 1 232.0757 0.52
232.1118 C17H14N+ 1 232.1121 -1.03
233.0833 C16H11NO+ 1 233.0835 -0.83
233.1075 C16H13N2+ 1 233.1073 0.78
233.1193 C17H15N+ 1 233.1199 -2.77
234.0913 C16H12NO+ 1 234.0913 -0.22
234.1152 C16H14N2+ 1 234.1151 0.02
234.1272 C17H16N+ 1 234.1277 -2.14
235.0863 C15H11N2O+ 1 235.0866 -1.16
235.0994 C16H13NO+ 1 235.0992 0.97
235.1228 C16H15N2+ 1 235.123 -0.87
235.1353 C17H17N+ 1 235.1356 -1.2
236.0944 C15H12N2O+ 1 236.0944 0.1
236.1067 C16H14NO+ 1 236.107 -1.4
237.1024 C15H13N2O+ 1 237.1022 0.57
237.1149 C16H15NO+ 1 237.1148 0.18
238.1097 C15H14N2O+ 1 238.1101 -1.71
238.1226 C16H16NO+ 1 238.1226 -0.31
239.1178 C15H15N2O+ 1 239.1179 -0.47
239.1295 C16H17NO+ 1 239.1305 -3.93
240.1257 C15H16N2O+ 1 240.1257 0.06
240.1374 C16H18NO+ 1 240.1383 -3.82
242.1173 C15H16NO2+ 1 242.1176 -1.13
246.0909 C17H12NO+ 1 246.0913 -1.62
246.1281 C18H16N+ 1 246.1277 1.44
247.0994 C17H13NO+ 1 247.0992 0.81
247.1224 C17H15N2+ 1 247.123 -2.36
247.1363 C18H17N+ 1 247.1356 3.13
248.0933 C16H12N2O+ 1 248.0944 -4.38
248.1068 C17H14NO+ 1 248.107 -0.77
249.1028 C16H13N2O+ 1 249.1022 2.33
249.114 C17H15NO+ 1 249.1148 -3.32
250.11 C16H14N2O+ 1 250.1101 -0.16
250.1225 C17H16NO+ 1 250.1226 -0.6
251.1178 C16H15N2O+ 1 251.1179 -0.44
252.1256 C16H16N2O+ 1 252.1257 -0.48
252.1386 C17H18NO+ 1 252.1383 1.27
253.1334 C16H17N2O+ 1 253.1335 -0.39
254.1542 C17H20NO+ 1 254.1539 0.88
260.107 C18H14NO+ 1 260.107 -0.09
261.1151 C18H15NO+ 1 261.1148 1.28
262.1226 C18H16NO+ 1 262.1226 -0.05
263.1176 C17H15N2O+ 1 263.1179 -1
263.1311 C18H17NO+ 1 263.1305 2.58
263.1546 C18H19N2+ 1 263.1543 1.29
264.1382 C18H18NO+ 1 264.1383 -0.24
265.1334 C17H17N2O+ 1 265.1335 -0.61
266.1406 C17H18N2O+ 1 266.1414 -2.82
266.1541 C18H20NO+ 1 266.1539 0.49
268.1333 C17H18NO2+ 1 268.1332 0.33
268.1699 C18H22NO+ 1 268.1696 1.21
275.1545 C19H19N2+ 1 275.1543 0.88
276.138 C19H18NO+ 1 276.1383 -0.91
276.1623 C19H20N2+ 1 276.1621 0.73
277.1332 C18H17N2O+ 1 277.1335 -1.26
278.1549 C19H20NO+ 1 278.1539 3.52
279.149 C18H19N2O+ 1 279.1492 -0.56
280.17 C19H22NO+ 1 280.1696 1.46
282.1488 C18H20NO2+ 1 282.1489 -0.11
291.1491 C19H19N2O+ 1 291.1492 -0.25
292.1567 C19H20N2O+ 1 292.157 -1.12
296.1646 C19H22NO2+ 1 296.1645 0.31
297.1954 C19H25N2O+ 1 297.1961 -2.51
305.1646 C20H21N2O+ 1 305.1648 -0.64
307.1804 C20H23N2O+ 1 307.1805 -0.21
325.1908 C20H25N2O2+ 1 325.1911 -0.77
PK$NUM_PEAK: 269
PK$PEAK: m/z int. rel.int.
53.0022 33011.3 10
53.0386 258766 80
53.9975 7464.6 2
54.0338 9609.3 2
55.0542 300923.7 93
56.0494 120100.8 37
57.0573 19358.4 6
58.0651 43959.9 13
65.0385 149830.4 46
66.0463 58084.3 18
67.0416 42721.3 13
67.0542 660702.6 205
68.0494 146789.9 45
69.0572 61263.7 19
69.0698 15661 4
70.0651 103935.8 32
77.0385 21136.2 6
78.0465 5496.9 1
79.0542 2722789.5 848
80.0494 393619.4 122
81.0698 3206252 999
82.0651 444492.2 138
83.0729 15899.3 4
84.0808 88172.9 27
86.0601 11815.7 3
91.0542 289509.5 90
92.0621 12664.2 3
93.0573 44402.3 13
93.0699 192605.7 60
94.0651 201659.3 62
95.0491 139527.9 43
95.073 82226.6 25
95.0855 122128.9 38
96.0808 151251.6 47
103.0542 16032.3 4
105.0447 54411.1 16
105.0699 167171.4 52
106.0651 160793 50
107.0729 70863.3 22
107.0854 68143.8 21
108.0807 282549.5 88
109.0648 35934.1 11
109.0886 22229.3 6
109.1013 8552.4 2
110.0964 222155.5 69
115.0543 30432.8 9
116.0495 6496.8 2
117.0572 59529.2 18
117.0698 48007.8 14
118.0651 19519.9 6
119.0604 10162.5 3
119.073 24818.7 7
119.0854 11462 3
120.0808 131177.3 40
121.0647 11694.8 3
121.0886 21736 6
122.0964 134249.7 41
124.0756 6548.5 2
124.1121 120276.5 37
129.0573 6596.8 2
130.065 23897.7 7
131.0729 50521.9 15
131.0855 5434.2 1
132.0807 30299.7 9
133.0648 10741.3 3
134.0964 359532.2 112
135.1042 45247 14
136.0755 25958.9 8
136.1121 119014.2 37
138.1276 34596.3 10
141.0572 14291.4 4
142.0652 31089.6 9
143.073 103607.9 32
144.0809 57719.3 17
145.0522 117019.2 36
145.0647 20117.9 6
146.06 15226.5 4
146.0963 8137.4 2
147.0681 12561.7 3
148.0391 12003.3 3
148.0753 9038.2 2
148.1122 20523.4 6
154.0651 143163.8 44
155.0729 201687.5 62
156.0684 7149.4 2
156.0808 63008.5 19
157.052 30181.4 9
157.0889 8125.3 2
158.06 161018.6 50
159.0678 91630.7 28
160.0756 1391983.5 433
161.0467 7138.6 2
162.0914 82461.7 25
166.0653 48619.2 15
166.1226 121276.9 37
167.0729 174997.7 54
168.0683 16363.2 5
168.0806 51270.1 15
169.0522 215811.8 67
169.076 11792.6 3
169.0887 26700.1 8
170.06 143676.4 44
170.0838 15886.3 4
171.0678 92044.2 28
172.0756 1881512.5 586
173.0835 573449.4 178
174.0551 45276.1 14
174.0913 309766.8 96
175.0627 30401.4 9
176.0343 12017 3
176.0704 17508.5 5
179.0732 7865 2
180.0807 61060.1 19
181.076 13222.5 4
181.0885 55117.9 17
182.0601 124234.1 38
182.0838 32214.9 10
182.0964 7752.1 2
183.0679 233522.4 72
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//
