ACCESSION: MSBNK-LCSB-LU027005
RECORD_TITLE: Quinine; LC-ESI-QFT; MS2; CE: 75; 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 5977
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5975
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 33227916.5
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: splash10-00c0-6920000000-55bfa8053f17ea0e6e3b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.41
53.0022 C3HO+ 1 53.0022 0.48
53.0386 C4H5+ 1 53.0386 0.46
53.9974 C2NO+ 1 53.9974 -0.4
54.0339 C3H4N+ 1 54.0338 1.85
55.0542 C4H7+ 1 55.0542 0.32
56.0495 C3H6N+ 1 56.0495 0.38
57.0573 C3H7N+ 1 57.0573 0.39
58.0651 C3H8N+ 1 58.0651 0.4
65.0385 C5H5+ 1 65.0386 -0.42
66.0464 C5H6+ 1 66.0464 0.1
67.0416 C4H5N+ 1 67.0417 -0.26
67.0542 C5H7+ 1 67.0542 -0.53
68.0494 C4H6N+ 1 68.0495 -0.43
69.0573 C4H7N+ 1 69.0573 -0.47
69.0699 C5H9+ 1 69.0699 0.93
70.0651 C4H8N+ 1 70.0651 -0.6
77.0385 C6H5+ 1 77.0386 -1.18
78.0465 C6H6+ 1 78.0464 1.44
79.0542 C6H7+ 1 79.0542 -0.28
80.0494 C5H6N+ 1 80.0495 -0.35
81.0699 C6H9+ 1 81.0699 0.03
82.0651 C5H8N+ 1 82.0651 -0.05
83.0729 C5H9N+ 1 83.073 -0.09
84.0808 C5H10N+ 1 84.0808 0.24
86.0602 C4H8NO+ 1 86.06 1.82
89.0386 C7H5+ 1 89.0386 0.21
91.0543 C7H7+ 1 91.0542 0.33
92.0494 C6H6N+ 1 92.0495 -0.78
92.062 C7H8+ 1 92.0621 -0.56
93.0573 C6H7N+ 1 93.0573 -0.01
93.0699 C7H9+ 1 93.0699 0.53
94.0651 C6H8N+ 1 94.0651 0.17
95.0492 C6H7O+ 1 95.0491 0.1
95.073 C6H9N+ 1 95.073 0.44
95.0855 C7H11+ 1 95.0855 -0.31
96.0444 C5H6NO+ 1 96.0444 0.56
96.0808 C6H10N+ 1 96.0808 0.07
102.0465 C8H6+ 1 102.0464 0.59
103.0542 C8H7+ 1 103.0542 -0.63
105.0448 C6H5N2+ 1 105.0447 0.53
105.0699 C8H9+ 1 105.0699 0.33
106.0651 C7H8N+ 1 106.0651 0.1
107.073 C7H9N+ 1 107.073 0.43
107.0856 C8H11+ 1 107.0855 0.83
108.0808 C7H10N+ 1 108.0808 -0.17
109.0648 C7H9O+ 1 109.0648 0.06
109.0887 C7H11N+ 1 109.0886 1.34
110.06 C6H8NO+ 1 110.06 -0.09
110.0964 C7H12N+ 1 110.0964 -0.44
115.0542 C9H7+ 1 115.0542 -0.03
116.0493 C8H6N+ 1 116.0495 -1.28
117.0573 C8H7N+ 1 117.0573 0
117.0698 C9H9+ 1 117.0699 -0.28
118.0651 C8H8N+ 1 118.0651 0.1
119.0604 C7H7N2+ 1 119.0604 0.42
119.073 C8H9N+ 1 119.073 0.33
119.0853 C9H11+ 1 119.0855 -1.68
120.0808 C8H10N+ 1 120.0808 0.04
121.0645 C8H9O+ 1 121.0648 -2.52
121.0886 C8H11N+ 1 121.0886 0.39
122.0963 C8H12N+ 1 122.0964 -0.64
124.0759 C7H10NO+ 1 124.0757 1.35
124.1122 C8H14N+ 1 124.1121 1.03
128.0496 C9H6N+ 1 128.0495 1.03
129.0573 C9H7N+ 1 129.0573 -0.26
130.0411 C9H6O+ 1 130.0413 -1.48
130.0652 C9H8N+ 1 130.0651 0.83
131.073 C9H9N+ 1 131.073 0.38
132.0442 C8H6NO+ 1 132.0444 -1.62
132.0806 C9H10N+ 1 132.0808 -0.99
133.0524 C8H7NO+ 1 133.0522 1.17
133.0648 C9H9O+ 1 133.0648 -0.23
134.0964 C9H12N+ 1 134.0964 -0.02
135.1043 C9H13N+ 1 135.1043 0
136.0759 C8H10NO+ 1 136.0757 1.66
136.1121 C9H14N+ 1 136.1121 0.03
138.1279 C9H16N+ 1 138.1277 0.95
140.0501 C10H6N+ 1 140.0495 4.23
141.0573 C10H7N+ 1 141.0573 -0.32
142.0652 C10H8N+ 1 142.0651 0.34
143.0368 C9H5NO+ 1 143.0366 1.48
143.073 C10H9N+ 1 143.073 0.25
144.0807 C10H10N+ 1 144.0808 -0.37
145.0522 C9H7NO+ 1 145.0522 -0.08
145.0648 C10H9O+ 1 145.0648 0.01
146.0602 C9H8NO+ 1 146.06 0.88
146.0967 C10H12N+ 1 146.0964 1.55
147.068 C9H9NO+ 1 147.0679 0.99
148.0396 C8H6NO2+ 1 148.0393 1.68
148.0759 C9H10NO+ 1 148.0757 1.52
153.0573 C11H7N+ 1 153.0573 0.2
154.0651 C11H8N+ 1 154.0651 -0.18
155.0607 C10H7N2+ 1 155.0604 2.42
155.0729 C11H9N+ 1 155.073 -0.26
156.0687 C10H8N2+ 1 156.0682 3.1
156.0808 C11H10N+ 1 156.0808 -0.14
157.0522 C10H7NO+ 1 157.0522 0.13
157.0886 C11H11N+ 1 157.0886 -0.02
158.0601 C10H8NO+ 1 158.06 0.15
159.0679 C10H9NO+ 1 159.0679 -0.03
160.0757 C10H10NO+ 1 160.0757 -0.01
161.0473 C9H7NO2+ 1 161.0471 1.2
162.0914 C10H12NO+ 1 162.0913 0.31
166.0651 C12H8N+ 1 166.0651 0.13
166.1224 C10H16NO+ 1 166.1226 -1.28
167.073 C12H9N+ 1 167.073 0.14
168.0684 C11H8N2+ 1 168.0682 1.36
168.0807 C12H10N+ 1 168.0808 -0.48
169.0523 C11H7NO+ 1 169.0522 0.23
169.0761 C11H9N2+ 1 169.076 0.19
169.0887 C12H11N+ 1 169.0886 0.45
170.0601 C11H8NO+ 1 170.06 0.24
170.0834 C11H10N2+ 1 170.0838 -2.66
171.0678 C11H9NO+ 1 171.0679 -0.54
172.0756 C11H10NO+ 1 172.0757 -0.26
173.0836 C11H11NO+ 1 173.0835 0.29
174.0549 C10H8NO2+ 1 174.055 -0.34
174.0913 C11H12NO+ 1 174.0913 -0.13
175.0629 C10H9NO2+ 1 175.0628 0.81
176.0347 C12H4N2+ 1 176.0369 -12.27
176.0712 C10H10NO2+ 1 176.0706 3.51
179.0729 C13H9N+ 1 179.073 -0.19
180.0808 C13H10N+ 1 180.0808 0
181.0524 C12H7NO+ 1 181.0522 1.17
181.0764 C12H9N2+ 1 181.076 1.81
181.0885 C13H11N+ 1 181.0886 -0.31
182.0602 C12H8NO+ 1 182.06 0.84
182.0838 C12H10N2+ 1 182.0838 -0.03
182.0966 C13H12N+ 1 182.0964 1.13
183.068 C12H9NO+ 1 183.0679 0.52
183.104 C13H13N+ 1 183.1043 -1.27
184.0758 C12H10NO+ 1 184.0757 0.38
185.0472 C11H7NO2+ 1 185.0471 0.6
185.0708 C11H9N2O+ 1 185.0709 -0.58
185.0836 C12H11NO+ 1 185.0835 0.48
186.0549 C11H8NO2+ 1 186.055 -0.03
186.0914 C12H12NO+ 1 186.0913 0.17
187.0992 C12H13NO+ 1 187.0992 0.35
188.0703 C11H10NO2+ 1 188.0706 -1.53
189.0785 C11H11NO2+ 1 189.0784 0.51
191.0728 C14H9N+ 1 191.073 -0.82
192.0808 C14H10N+ 1 192.0808 0
193.0773 C13H9N2+ 1 193.076 6.36
193.0888 C14H11N+ 1 193.0886 0.97
194.0595 C13H8NO+ 1 194.06 -2.58
194.0844 C13H10N2+ 1 194.0838 2.74
194.0965 C14H12N+ 1 194.0964 0.6
195.068 C13H9NO+ 1 195.0679 0.59
195.0919 C13H11N2+ 1 195.0917 1.34
195.1048 C14H13N+ 1 195.1043 2.97
196.0635 C12H8N2O+ 1 196.0631 2.1
196.0756 C13H10NO+ 1 196.0757 -0.56
196.0994 C13H12N2+ 1 196.0995 -0.51
197.0713 C12H9N2O+ 1 197.0709 2.04
197.0837 C13H11NO+ 1 197.0835 1.02
197.1071 C13H13N2+ 1 197.1073 -1.33
198.0794 C12H10N2O+ 1 198.0788 3.29
198.0913 C13H12NO+ 1 198.0913 -0.19
199.0629 C12H9NO2+ 1 199.0628 0.72
199.0866 C12H11N2O+ 1 199.0866 0.08
199.0977 C13H13NO+ 1 199.0992 -7.6
200.0707 C12H10NO2+ 1 200.0706 0.51
200.1071 C13H14NO+ 1 200.107 0.32
201.103 C12H13N2O+ 1 201.1022 3.92
202.0862 C12H12NO2+ 1 202.0863 -0.27
204.0809 C15H10N+ 1 204.0808 0.43
205.0773 C14H9N2+ 1 205.076 6.28
205.0889 C15H11N+ 1 205.0886 1.58
206.0841 C14H10N2+ 1 206.0838 1.31
206.0966 C15H12N+ 1 206.0964 1
207.0675 C14H9NO+ 1 207.0679 -1.96
207.0918 C14H11N2+ 1 207.0917 0.67
207.1042 C15H13N+ 1 207.1043 -0.08
208.0758 C14H10NO+ 1 208.0757 0.57
208.0995 C14H12N2+ 1 208.0995 0.1
208.1102 C15H14N+ 1 208.1121 -9.08
209.0723 C13H9N2O+ 1 209.0709 6.3
209.0837 C14H11NO+ 1 209.0835 0.96
209.1077 C14H13N2+ 1 209.1073 1.88
209.1201 C15H15N+ 1 209.1199 0.84
210.0796 C13H10N2O+ 1 210.0788 3.82
210.0913 C14H12NO+ 1 210.0913 -0.11
210.1152 C14H14N2+ 1 210.1151 0.37
211.0867 C13H11N2O+ 1 211.0866 0.51
211.0992 C14H13NO+ 1 211.0992 0.35
212.0948 C13H12N2O+ 1 212.0944 2.04
212.1072 C14H14NO+ 1 212.107 0.8
213.1018 C13H13N2O+ 1 213.1022 -2.24
214.0861 C13H12NO2+ 1 214.0863 -0.82
216.0817 C16H10N+ 1 216.0808 4.3
217.0884 C16H11N+ 1 217.0886 -0.83
218.0845 C15H10N2+ 1 218.0838 3.13
218.0965 C16H12N+ 1 218.0964 0.53
219.0675 C15H9NO+ 1 219.0679 -1.64
219.0919 C15H11N2+ 1 219.0917 1.12
219.1042 C16H13N+ 1 219.1043 -0.42
220.0757 C15H10NO+ 1 220.0757 0.13
220.0998 C15H12N2+ 1 220.0995 1.35
220.1122 C16H14N+ 1 220.1121 0.57
221.0721 C14H9N2O+ 1 221.0709 5.06
221.0835 C15H11NO+ 1 221.0835 0.01
221.1072 C15H13N2+ 1 221.1073 -0.5
221.12 C16H15N+ 1 221.1199 0.6
222.0791 C14H10N2O+ 1 222.0788 1.63
222.0916 C15H12NO+ 1 222.0913 1
222.1153 C15H14N2+ 1 222.1151 0.63
223.0866 C14H11N2O+ 1 223.0866 0.14
223.0994 C15H13NO+ 1 223.0992 1.15
224.0946 C14H12N2O+ 1 224.0944 0.78
224.1069 C15H14NO+ 1 224.107 -0.53
225.1027 C14H13N2O+ 1 225.1022 2.09
225.1146 C15H15NO+ 1 225.1148 -1.11
226.1226 C15H16NO+ 1 226.1226 -0.07
227.1178 C14H15N2O+ 1 227.1179 -0.51
230.0972 C17H12N+ 1 230.0964 3.23
231.1044 C17H13N+ 1 231.1043 0.79
232.0755 C16H10NO+ 1 232.0757 -0.86
232.1011 C16H12N2+ 1 232.0995 6.74
232.1115 C17H14N+ 1 232.1121 -2.41
233.0844 C16H11NO+ 1 233.0835 3.69
233.1197 C17H15N+ 1 233.1199 -0.74
234.0913 C16H12NO+ 1 234.0913 -0.35
234.1154 C16H14N2+ 1 234.1151 1.13
234.1277 C17H16N+ 1 234.1277 -0.19
235.0866 C15H11N2O+ 1 235.0866 0.21
235.0993 C16H13NO+ 1 235.0992 0.46
235.1228 C16H15N2+ 1 235.123 -0.61
235.1358 C17H17N+ 1 235.1356 1
236.0944 C15H12N2O+ 1 236.0944 0.04
236.1072 C16H14NO+ 1 236.107 0.86
237.1023 C15H13N2O+ 1 237.1022 0.19
237.1147 C16H15NO+ 1 237.1148 -0.66
238.1108 C15H14N2O+ 1 238.1101 3.22
238.1225 C16H16NO+ 1 238.1226 -0.51
239.1182 C15H15N2O+ 1 239.1179 1.25
246.0914 C17H12NO+ 1 246.0913 0.05
247.0993 C17H13NO+ 1 247.0992 0.5
247.1228 C17H15N2+ 1 247.123 -0.57
248.0945 C16H12N2O+ 1 248.0944 0.29
248.1072 C17H14NO+ 1 248.107 0.71
249.1024 C16H13N2O+ 1 249.1022 0.68
249.1147 C17H15NO+ 1 249.1148 -0.31
250.1094 C16H14N2O+ 1 250.1101 -2.48
250.1229 C17H16NO+ 1 250.1226 1.17
251.1178 C16H15N2O+ 1 251.1179 -0.2
252.1258 C16H16N2O+ 1 252.1257 0.31
252.1395 C17H18NO+ 1 252.1383 4.78
253.1332 C16H17N2O+ 1 253.1335 -1.36
260.1072 C18H14NO+ 1 260.107 0.62
262.123 C18H16NO+ 1 262.1226 1.35
263.1177 C17H15N2O+ 1 263.1179 -0.77
263.1546 C18H19N2+ 1 263.1543 1.29
264.138 C18H18NO+ 1 264.1383 -1.16
265.1334 C17H17N2O+ 1 265.1335 -0.38
266.1549 C18H20NO+ 1 266.1539 3.59
274.1234 C19H16NO+ 1 274.1226 2.62
277.1338 C18H17N2O+ 1 277.1335 1.05
279.1492 C18H19N2O+ 1 279.1492 0.09
291.1492 C19H19N2O+ 1 291.1492 -0.04
307.1794 C20H23N2O+ 1 307.1805 -3.58
PK$NUM_PEAK: 261
PK$PEAK: m/z int. rel.int.
51.0229 7572.8 2
53.0022 61001.3 18
53.0386 554660.9 170
53.9974 17918.6 5
54.0339 16370.3 5
55.0542 364797.1 112
56.0495 127089 39
57.0573 10621.9 3
58.0651 26074.7 8
65.0385 255958.4 78
66.0464 94139.7 29
67.0416 65078.1 20
67.0542 664781.1 204
68.0494 174828 53
69.0573 59627.9 18
69.0699 14362.9 4
70.0651 76964.2 23
77.0385 38960.9 12
78.0465 5624.8 1
79.0542 3242644 999
80.0494 520024.8 160
81.0699 2109802.8 649
82.0651 448900.5 138
83.0729 15307.9 4
84.0808 63701.8 19
86.0602 6598.8 2
89.0386 11342.3 3
91.0543 376426.3 115
92.0494 14664.9 4
92.062 11750.6 3
93.0573 79688.5 24
93.0699 148225.8 45
94.0651 233860.5 72
95.0492 310175.7 95
95.073 92464.8 28
95.0855 90203.5 27
96.0444 9109.3 2
96.0808 98619.7 30
102.0465 6900.3 2
103.0542 52780 16
105.0448 109401.6 33
105.0699 139368.8 42
106.0651 192199 59
107.073 46498.3 14
107.0856 36112.6 11
108.0808 246575.1 75
109.0648 27878.4 8
109.0887 18102.1 5
110.06 13221.1 4
110.0964 94663.4 29
115.0542 167451.4 51
116.0493 40700.8 12
117.0573 299827.2 92
117.0698 50348.6 15
118.0651 37076.2 11
119.0604 8104.7 2
119.073 22461.2 6
119.0853 11193 3
120.0808 131379.3 40
121.0645 7025.4 2
121.0886 10741.6 3
122.0963 63246.4 19
124.0759 6787.1 2
124.1122 40195.2 12
128.0496 11701.8 3
129.0573 83469.9 25
130.0411 6764.7 2
130.0652 58542.4 18
131.073 137508.8 42
132.0442 7850.5 2
132.0806 35710.5 11
133.0524 17199 5
133.0648 54548.4 16
134.0964 210124.7 64
135.1043 10904.3 3
136.0759 17567.2 5
136.1121 82428.8 25
138.1279 23154 7
140.0501 10852.6 3
141.0573 82707.8 25
142.0652 120317 37
143.0368 17980.4 5
143.073 343099.3 105
144.0807 112077.5 34
145.0522 285336.7 87
145.0648 80490.2 24
146.0602 45832 14
146.0967 8964.3 2
147.068 17046.3 5
148.0396 18015.7 5
148.0759 11417.7 3
153.0573 18037.3 5
154.0651 380471.8 117
155.0607 20693.4 6
155.0729 388191.2 119
156.0687 45966.7 14
156.0808 101787.5 31
157.0522 132820.9 40
157.0886 23868.8 7
158.0601 324453.5 99
159.0679 154629.8 47
160.0757 986639.3 303
161.0473 16162.8 4
162.0914 23594.7 7
166.0651 102893.3 31
166.1224 28388.7 8
167.073 350166.5 107
168.0684 64036 19
168.0807 75911.4 23
169.0523 468886.7 144
169.0761 27056.3 8
169.0887 39452.6 12
170.0601 258273.4 79
170.0834 30632.5 9
171.0678 134003.3 41
172.0756 1794268.2 552
173.0836 277696.3 85
174.0549 92948.5 28
174.0913 152786.3 47
175.0629 72384.9 22
176.0347 8292.5 2
176.0712 9849.6 3
179.0729 29211.2 8
180.0808 108422.2 33
181.0524 22738.8 7
181.0764 15851.7 4
181.0885 93567.6 28
182.0602 234547.2 72
182.0838 51310.2 15
182.0966 19954 6
183.068 396698.8 122
183.104 39114.4 12
184.0758 609762.4 187
185.0472 16384.1 5
185.0708 7094.3 2
185.0836 46117.7 14
186.0549 52065 16
186.0914 569113.3 175
187.0992 16285.4 5
188.0703 48406.8 14
189.0785 57239.3 17
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//
