ACCESSION: MSBNK-LCSB-LU027006
RECORD_TITLE: Quinine; LC-ESI-QFT; MS2; CE: 90; 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 5966
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5964
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 32466518
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: splash10-0fc0-6910000000-959822a7ef90f0fc3f39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 3.33
53.0022 C3HO+ 1 53.0022 -0.17
53.0386 C4H5+ 1 53.0386 -0.11
53.9975 C2NO+ 1 53.9974 0.38
54.0338 C3H4N+ 1 54.0338 -0.06
55.0542 C4H7+ 1 55.0542 -0.3
56.0495 C3H6N+ 1 56.0495 -0.3
57.0573 C3H7N+ 1 57.0573 0.05
58.065 C3H8N+ 1 58.0651 -1.89
65.0385 C5H5+ 1 65.0386 -1.01
66.0463 C5H6+ 1 66.0464 -0.94
67.0416 C4H5N+ 1 67.0417 -1.29
67.0542 C5H7+ 1 67.0542 -0.99
68.0494 C4H6N+ 1 68.0495 -0.99
69.0573 C4H7N+ 1 69.0573 -0.13
69.0699 C5H9+ 1 69.0699 1.04
70.0651 C4H8N+ 1 70.0651 -1.04
77.0385 C6H5+ 1 77.0386 -1.28
78.0464 C6H6+ 1 78.0464 -0.22
79.0542 C6H7+ 1 79.0542 -0.86
80.0494 C5H6N+ 1 80.0495 -0.92
81.0698 C6H9+ 1 81.0699 -0.63
82.0651 C5H8N+ 1 82.0651 -0.7
83.0729 C5H9N+ 1 83.073 -0.27
84.0807 C5H10N+ 1 84.0808 -0.66
89.0386 C7H5+ 1 89.0386 0.12
91.0542 C7H7+ 1 91.0542 -0.51
92.0494 C6H6N+ 1 92.0495 -0.62
92.062 C7H8+ 1 92.0621 -0.65
93.0572 C6H7N+ 1 93.0573 -0.67
93.0698 C7H9+ 1 93.0699 -0.37
94.0651 C6H8N+ 1 94.0651 -0.32
95.0491 C6H7O+ 1 95.0491 -0.54
95.0729 C6H9N+ 1 95.073 -0.6
95.0856 C7H11+ 1 95.0855 0.73
96.0442 C5H6NO+ 1 96.0444 -1.99
96.0808 C6H10N+ 1 96.0808 0.15
102.0463 C8H6+ 1 102.0464 -1.43
103.0542 C8H7+ 1 103.0542 -0.34
105.0447 C6H5N2+ 1 105.0447 -0.13
105.0699 C8H9+ 1 105.0699 0.04
106.0651 C7H8N+ 1 106.0651 -0.4
107.073 C7H9N+ 1 107.073 0.14
107.0854 C8H11+ 1 107.0855 -1.02
108.0807 C7H10N+ 1 108.0808 -0.67
109.0648 C7H9O+ 1 109.0648 0.13
109.0884 C7H11N+ 1 109.0886 -1.39
110.06 C6H8NO+ 1 110.06 -0.09
110.0964 C7H12N+ 1 110.0964 -0.51
115.0542 C9H7+ 1 115.0542 -0.56
116.0493 C8H6N+ 1 116.0495 -1.15
117.0572 C8H7N+ 1 117.0573 -0.71
117.0698 C9H9+ 1 117.0699 -1.06
118.065 C8H8N+ 1 118.0651 -0.87
119.0729 C8H9N+ 1 119.073 -0.18
120.0807 C8H10N+ 1 120.0808 -0.34
121.0646 C8H9O+ 1 121.0648 -1.33
121.0885 C8H11N+ 1 121.0886 -0.68
122.0963 C8H12N+ 1 122.0964 -0.7
124.0754 C7H10NO+ 1 124.0757 -2.47
124.1122 C8H14N+ 1 124.1121 0.72
128.0495 C9H6N+ 1 128.0495 0.08
129.0572 C9H7N+ 1 129.0573 -0.96
130.0411 C9H6O+ 1 130.0413 -1.71
130.0651 C9H8N+ 1 130.0651 -0.47
131.0729 C9H9N+ 1 131.073 -0.44
132.0444 C8H6NO+ 1 132.0444 -0.12
132.0808 C9H10N+ 1 132.0808 0.28
133.0521 C8H7NO+ 1 133.0522 -1.01
133.0646 C9H9O+ 1 133.0648 -1.38
134.0963 C9H12N+ 1 134.0964 -1.04
136.112 C9H14N+ 1 136.1121 -0.65
140.0492 C10H6N+ 1 140.0495 -1.65
141.0572 C10H7N+ 1 141.0573 -0.87
142.0651 C10H8N+ 1 142.0651 0.13
143.0365 C9H5NO+ 1 143.0366 -0.33
143.0729 C10H9N+ 1 143.073 -0.39
144.0807 C10H10N+ 1 144.0808 -0.48
145.0522 C9H7NO+ 1 145.0522 -0.4
145.0647 C10H9O+ 1 145.0648 -0.94
146.06 C9H8NO+ 1 146.06 -0.38
147.0677 C9H9NO+ 1 147.0679 -0.98
148.0393 C8H6NO2+ 1 148.0393 0.14
153.0573 C11H7N+ 1 153.0573 -0.1
154.065 C11H8N+ 1 154.0651 -0.68
155.0605 C10H7N2+ 1 155.0604 0.55
155.0729 C11H9N+ 1 155.073 -0.55
156.0683 C10H8N2+ 1 156.0682 0.66
156.0806 C11H10N+ 1 156.0808 -1.31
157.0522 C10H7NO+ 1 157.0522 -0.16
157.0885 C11H11N+ 1 157.0886 -0.61
158.06 C10H8NO+ 1 158.06 -0.53
159.0677 C10H9NO+ 1 159.0679 -0.8
160.0756 C10H10NO+ 1 160.0757 -0.68
161.0471 C9H7NO2+ 1 161.0471 -0.41
162.0908 C10H12NO+ 1 162.0913 -3.36
166.0651 C12H8N+ 1 166.0651 -0.15
166.1226 C10H16NO+ 1 166.1226 -0.18
167.0729 C12H9N+ 1 167.073 -0.59
168.0682 C11H8N2+ 1 168.0682 -0.28
168.0806 C12H10N+ 1 168.0808 -1.2
169.0521 C11H7NO+ 1 169.0522 -0.49
169.0757 C11H9N2+ 1 169.076 -1.97
169.0883 C12H11N+ 1 169.0886 -1.9
170.0599 C11H8NO+ 1 170.06 -0.56
170.0836 C11H10N2+ 1 170.0838 -1.31
171.0678 C11H9NO+ 1 171.0679 -0.45
172.0756 C11H10NO+ 1 172.0757 -0.79
173.0834 C11H11NO+ 1 173.0835 -0.68
174.0549 C10H8NO2+ 1 174.055 -0.52
174.0913 C11H12NO+ 1 174.0913 -0.04
175.0627 C10H9NO2+ 1 175.0628 -0.59
176.0706 C10H10NO2+ 1 176.0706 -0.05
179.073 C13H9N+ 1 179.073 0.33
180.0807 C13H10N+ 1 180.0808 -0.67
181.0522 C12H7NO+ 1 181.0522 -0.27
181.0755 C12H9N2+ 1 181.076 -2.74
181.0885 C13H11N+ 1 181.0886 -0.57
182.06 C12H8NO+ 1 182.06 -0.25
182.0838 C12H10N2+ 1 182.0838 -0.03
182.0965 C13H12N+ 1 182.0964 0.63
183.0678 C12H9NO+ 1 183.0679 -0.23
183.1042 C13H13N+ 1 183.1043 -0.36
184.0756 C12H10NO+ 1 184.0757 -0.37
185.0475 C11H7NO2+ 1 185.0471 1.92
185.0704 C11H9N2O+ 1 185.0709 -3.14
185.0836 C12H11NO+ 1 185.0835 0.64
186.0549 C11H8NO2+ 1 186.055 -0.03
186.0913 C12H12NO+ 1 186.0913 -0.41
188.0705 C11H10NO2+ 1 188.0706 -0.64
189.0785 C11H11NO2+ 1 189.0784 0.11
191.0576 C13H7N2+ 1 191.0604 -14.39
191.0727 C14H9N+ 1 191.073 -1.06
192.0807 C14H10N+ 1 192.0808 -0.56
193.0763 C13H9N2+ 1 193.076 1.38
193.0886 C14H11N+ 1 193.0886 -0.14
194.06 C13H8NO+ 1 194.06 -0.3
194.0838 C13H10N2+ 1 194.0838 -0.41
194.096 C14H12N+ 1 194.0964 -2.23
195.0679 C13H9NO+ 1 195.0679 0.27
195.0914 C13H11N2+ 1 195.0917 -1.4
195.104 C14H13N+ 1 195.1043 -1.33
196.0631 C12H8N2O+ 1 196.0631 0.16
196.0756 C13H10NO+ 1 196.0757 -0.32
196.0994 C13H12N2+ 1 196.0995 -0.35
197.0711 C12H9N2O+ 1 197.0709 0.64
197.0834 C13H11NO+ 1 197.0835 -0.53
197.107 C13H13N2+ 1 197.1073 -1.8
198.0799 C12H10N2O+ 1 198.0788 5.52
198.0913 C13H12NO+ 1 198.0913 -0.04
199.0628 C12H9NO2+ 1 199.0628 -0.05
199.0864 C12H11N2O+ 1 199.0866 -0.92
200.0704 C12H10NO2+ 1 200.0706 -1.01
200.1067 C13H14NO+ 1 200.107 -1.67
202.0861 C12H12NO2+ 1 202.0863 -0.8
204.0807 C15H10N+ 1 204.0808 -0.31
205.0759 C14H9N2+ 1 205.076 -0.49
205.0884 C15H11N+ 1 205.0886 -1.03
206.0602 C14H8NO+ 1 206.06 0.97
206.0837 C14H10N2+ 1 206.0838 -0.54
206.0963 C15H12N+ 1 206.0964 -0.55
207.0672 C14H9NO+ 1 207.0679 -3.06
207.0916 C14H11N2+ 1 207.0917 -0.51
207.1041 C15H13N+ 1 207.1043 -0.89
208.0756 C14H10NO+ 1 208.0757 -0.46
208.0995 C14H12N2+ 1 208.0995 -0.12
208.1109 C15H14N+ 1 208.1121 -5.78
209.071 C13H9N2O+ 1 209.0709 0.31
209.0834 C14H11NO+ 1 209.0835 -0.65
209.107 C14H13N2+ 1 209.1073 -1.77
210.0795 C13H10N2O+ 1 210.0788 3.32
210.091 C14H12NO+ 1 210.0913 -1.42
210.1149 C14H14N2+ 1 210.1151 -1.23
211.0863 C13H11N2O+ 1 211.0866 -1.16
211.0988 C14H13NO+ 1 211.0992 -1.96
212.0951 C13H12N2O+ 1 212.0944 3.34
212.1071 C14H14NO+ 1 212.107 0.52
214.0859 C13H12NO2+ 1 214.0863 -1.61
216.0802 C16H10N+ 1 216.0808 -2.69
217.0881 C16H11N+ 1 217.0886 -2.51
218.0845 C15H10N2+ 1 218.0838 3.2
218.0964 C16H12N+ 1 218.0964 0.11
219.0673 C15H9NO+ 1 219.0679 -2.68
219.0916 C15H11N2+ 1 219.0917 -0.55
219.1042 C16H13N+ 1 219.1043 -0.21
220.0756 C15H10NO+ 1 220.0757 -0.5
220.0991 C15H12N2+ 1 220.0995 -1.63
220.112 C16H14N+ 1 220.1121 -0.53
221.0716 C14H9N2O+ 1 221.0709 2.79
221.0839 C15H11NO+ 1 221.0835 1.81
221.107 C15H13N2+ 1 221.1073 -1.46
221.1198 C16H15N+ 1 221.1199 -0.3
222.0785 C14H10N2O+ 1 222.0788 -1.26
222.0911 C15H12NO+ 1 222.0913 -1.06
222.115 C15H14N2+ 1 222.1151 -0.68
223.0864 C14H11N2O+ 1 223.0866 -1.02
223.0991 C15H13NO+ 1 223.0992 -0.42
224.0948 C14H12N2O+ 1 224.0944 1.8
224.1066 C15H14NO+ 1 224.107 -1.62
225.1022 C14H13N2O+ 1 225.1022 -0.35
226.1226 C15H16NO+ 1 226.1226 -0.34
230.0962 C17H12N+ 1 230.0964 -1.02
231.1048 C17H13N+ 1 231.1043 2.31
232.0745 C16H10NO+ 1 232.0757 -5.13
232.1 C16H12N2+ 1 232.0995 1.94
232.112 C17H14N+ 1 232.1121 -0.17
233.0834 C16H11NO+ 1 233.0835 -0.44
233.1076 C16H13N2+ 1 233.1073 0.98
233.1204 C17H15N+ 1 233.1199 1.95
234.0913 C16H12NO+ 1 234.0913 -0.28
234.1149 C16H14N2+ 1 234.1151 -0.96
234.1272 C17H16N+ 1 234.1277 -2.14
235.0864 C15H11N2O+ 1 235.0866 -0.96
235.0987 C16H13NO+ 1 235.0992 -1.82
236.094 C15H12N2O+ 1 236.0944 -1.9
236.1068 C16H14NO+ 1 236.107 -0.62
237.1021 C15H13N2O+ 1 237.1022 -0.46
238.1222 C16H16NO+ 1 238.1226 -1.85
246.0909 C17H12NO+ 1 246.0913 -1.93
247.0991 C17H13NO+ 1 247.0992 -0.36
248.0944 C16H12N2O+ 1 248.0944 0.1
248.1068 C17H14NO+ 1 248.107 -0.71
249.1014 C16H13N2O+ 1 249.1022 -3.24
250.1095 C16H14N2O+ 1 250.1101 -2.17
250.1225 C17H16NO+ 1 250.1226 -0.47
251.1174 C16H15N2O+ 1 251.1179 -1.96
260.1073 C18H14NO+ 1 260.107 1.32
263.118 C17H15N2O+ 1 263.1179 0.27
264.1385 C18H18NO+ 1 264.1383 0.69
265.1332 C17H17N2O+ 1 265.1335 -1.3
277.1332 C18H17N2O+ 1 277.1335 -1.26
PK$NUM_PEAK: 231
PK$PEAK: m/z int. rel.int.
51.0231 7643.9 2
53.0022 113401.5 41
53.0386 752247.8 273
53.9975 14729.1 5
54.0338 26350.4 9
55.0542 377269.8 137
56.0495 122182.3 44
57.0573 9218.6 3
58.065 12548.5 4
65.0385 336206.2 122
66.0463 156558.5 56
67.0416 106696.6 38
67.0542 593524.1 215
68.0494 222335.1 80
69.0573 67233.4 24
69.0699 12017 4
70.0651 60309.5 21
77.0385 75761.9 27
78.0464 18790.6 6
79.0542 2746952 999
80.0494 533608.9 194
81.0698 1075384.5 391
82.0651 408667 148
83.0729 17982.6 6
84.0807 33249.1 12
89.0386 25871.6 9
91.0542 429018.7 156
92.0494 19532.9 7
92.062 7904.8 2
93.0572 112425.3 40
93.0698 87661 31
94.0651 219699 79
95.0491 475155.8 172
95.0729 63975 23
95.0856 36020.3 13
96.0442 23378.1 8
96.0808 53673.9 19
102.0463 46459 16
103.0542 93534.8 34
105.0447 182087.6 66
105.0699 94418 34
106.0651 166219.4 60
107.073 46421.4 16
107.0854 11495.2 4
108.0807 173118.8 62
109.0648 12932.6 4
109.0884 11446.2 4
110.06 18372.6 6
110.0964 35382.4 12
115.0542 377283.9 137
116.0493 71600.5 26
117.0572 671470.6 244
117.0698 44194.2 16
118.065 65982.8 23
119.0729 32363.3 11
120.0807 83260.2 30
121.0646 12314.4 4
121.0885 8339.8 3
122.0963 31438.6 11
124.0754 6618.3 2
124.1122 17710.6 6
128.0495 29734.9 10
129.0572 269779.1 98
130.0411 19290.3 7
130.0651 144320.7 52
131.0729 230588.3 83
132.0444 34276.7 12
132.0808 35935.9 13
133.0521 26564.7 9
133.0646 74620.5 27
134.0963 123679.6 44
136.112 53886 19
140.0492 36060.9 13
141.0572 277034.6 100
142.0651 266987.1 97
143.0365 47657.3 17
143.0729 542644.4 197
144.0807 167701.1 60
145.0522 331156.5 120
145.0647 111540.3 40
146.06 118515.1 43
147.0677 16838.3 6
148.0393 29232.3 10
153.0573 62120.4 22
154.065 713248.3 259
155.0605 37087.7 13
155.0729 453744.5 165
156.0683 86562.7 31
156.0806 100172.3 36
157.0522 218308.5 79
157.0885 22794 8
158.06 371320.3 135
159.0677 150959.7 54
160.0756 540845 196
161.0471 21249.2 7
162.0908 10120.1 3
166.0651 138764.2 50
166.1226 8771.6 3
167.0729 473650.1 172
168.0682 113123.4 41
168.0806 105228.4 38
169.0521 508619.3 184
169.0757 53892.9 19
169.0883 33099.1 12
170.0599 287845.2 104
170.0836 25286.6 9
171.0678 86300.5 31
172.0756 1125729.5 409
173.0834 112616.1 40
174.0549 101606.7 36
174.0913 51104.3 18
175.0627 80727.5 29
176.0706 13591.6 4
179.073 39388.4 14
180.0807 154707.7 56
181.0522 31741.5 11
181.0755 37350 13
181.0885 107187.2 38
182.06 260969.1 94
182.0838 62303.4 22
182.0965 27327.7 9
183.0678 343050.8 124
183.1042 39937.4 14
184.0756 215314.4 78
185.0475 10432.1 3
185.0704 6976.8 2
185.0836 14338.1 5
186.0549 40426.8 14
186.0913 243394 88
188.0705 45849.8 16
189.0785 15284.8 5
191.0576 6944.1 2
191.0727 55227.2 20
192.0807 80921 29
193.0763 21198.4 7
193.0886 78470.6 28
194.06 36963.8 13
194.0838 31129.6 11
194.096 45795.3 16
195.0679 68680.7 24
195.0914 29934.1 10
195.104 19549.3 7
196.0631 24097.7 8
196.0756 99191.6 36
196.0994 22028 8
197.0711 39458.4 14
197.0834 88587.1 32
197.107 6804.3 2
198.0799 10111.3 3
198.0913 102862.8 37
199.0628 15115.2 5
199.0864 24417.9 8
200.0704 43864.2 15
200.1067 6020.3 2
202.0861 18461.2 6
204.0807 78920.9 28
205.0759 23089.7 8
205.0884 60387.3 21
206.0602 11562.9 4
206.0837 38091.8 13
206.0963 59663.7 21
207.0672 11086 4
207.0916 57952.2 21
207.1041 25876 9
208.0756 60698.3 22
208.0995 61159.3 22
208.1109 9260.2 3
209.071 15836 5
209.0834 30403.5 11
209.107 17780.4 6
210.0795 10388.7 3
210.091 127170.9 46
210.1149 15778.5 5
211.0863 57878.6 21
211.0988 14987.1 5
212.0951 6149.7 2
212.1071 17791.9 6
214.0859 20549.5 7
216.0802 9607.4 3
217.0881 42695.3 15
218.0845 10405.3 3
218.0964 54649.4 19
219.0673 12087.5 4
219.0916 38124.1 13
219.1042 22234.3 8
220.0756 51894.5 18
220.0991 22623.6 8
220.112 27183.2 9
221.0716 11496 4
221.0839 14572.3 5
221.107 20185.6 7
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//
