ACCESSION: MSBNK-LCSB-LU027003
RECORD_TITLE: Quinine; LC-ESI-QFT; MS2; CE: 45; 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 5996
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5994
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 31631109.5
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: splash10-0059-4955000000-59449bbf8c503c668077
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.33
53.0386 C4H5+ 1 53.0386 0.17
53.9973 C2NO+ 1 53.9974 -2.23
55.0542 C4H7+ 1 55.0542 -0.17
56.0495 C3H6N+ 1 56.0495 0.65
57.0573 C3H7N+ 1 57.0573 -0.08
58.0651 C3H8N+ 1 58.0651 -0.25
65.0385 C5H5+ 1 65.0386 -1.95
66.0464 C5H6+ 1 66.0464 0.1
67.0542 C5H7+ 1 67.0542 -0.76
68.0494 C4H6N+ 1 68.0495 -0.54
69.0572 C4H7N+ 1 69.0573 -1.57
69.0699 C5H9+ 1 69.0699 0.05
70.0651 C4H8N+ 1 70.0651 -0.82
77.0387 C6H5+ 1 77.0386 1.3
79.0542 C6H7+ 1 79.0542 -0.37
80.0494 C5H6N+ 1 80.0495 -0.45
81.0699 C6H9+ 1 81.0699 -0.06
82.0651 C5H8N+ 1 82.0651 -0.05
84.0808 C5H10N+ 1 84.0808 -0.12
86.0602 C4H8NO+ 1 86.06 1.73
91.0542 C7H7+ 1 91.0542 0
93.0575 C6H7N+ 1 93.0573 2.2
93.0699 C7H9+ 1 93.0699 0.37
94.0651 C6H8N+ 1 94.0651 -0.24
95.0492 C6H7O+ 1 95.0491 0.42
95.0729 C6H9N+ 1 95.073 -0.12
95.0856 C7H11+ 1 95.0855 0.41
96.0807 C6H10N+ 1 96.0808 -0.33
105.0447 C6H5N2+ 1 105.0447 -0.2
105.0699 C8H9+ 1 105.0699 -0.03
106.0653 C7H8N+ 1 106.0651 1.26
107.073 C7H9N+ 1 107.073 0.64
107.0855 C8H11+ 1 107.0855 -0.45
108.0808 C7H10N+ 1 108.0808 -0.03
109.0649 C7H9O+ 1 109.0648 0.69
109.0886 C7H11N+ 1 109.0886 0.29
109.1013 C8H13+ 1 109.1012 0.96
110.0964 C7H12N+ 1 110.0964 0.04
117.0697 C9H9+ 1 117.0699 -1.13
119.0732 C8H9N+ 1 119.073 1.74
119.0854 C9H11+ 1 119.0855 -1.1
120.0808 C8H10N+ 1 120.0808 0.04
121.0649 C8H9O+ 1 121.0648 0.69
121.0886 C8H11N+ 1 121.0886 0.39
122.0964 C8H12N+ 1 122.0964 -0.27
124.1121 C8H14N+ 1 124.1121 0.35
131.0732 C9H9N+ 1 131.073 2.24
131.0853 C10H11+ 1 131.0855 -1.97
132.0811 C9H10N+ 1 132.0808 2.25
134.0964 C9H12N+ 1 134.0964 -0.13
135.1043 C9H13N+ 1 135.1043 0
136.0757 C8H10NO+ 1 136.0757 0.09
136.1121 C9H14N+ 1 136.1121 -0.09
138.1277 C9H16N+ 1 138.1277 0.07
143.0731 C10H9N+ 1 143.073 1.1
144.0808 C10H10N+ 1 144.0808 0.05
145.0524 C9H7NO+ 1 145.0522 1.18
146.0965 C10H12N+ 1 146.0964 0.3
148.076 C9H10NO+ 1 148.0757 2.14
148.112 C10H14N+ 1 148.1121 -0.7
152.1072 C9H14NO+ 1 152.107 1.15
154.0653 C11H8N+ 1 154.0651 1.01
155.0731 C11H9N+ 1 155.073 0.82
156.0809 C11H10N+ 1 156.0808 0.64
158.06 C10H8NO+ 1 158.06 0.05
159.0679 C10H9NO+ 1 159.0679 0.36
160.0757 C10H10NO+ 1 160.0757 -0.01
162.0913 C10H12NO+ 1 162.0913 -0.35
166.0653 C12H8N+ 1 166.0651 0.77
166.1227 C10H16NO+ 1 166.1226 0.19
167.0725 C12H9N+ 1 167.073 -2.6
168.0808 C12H10N+ 1 168.0808 0.25
169.0518 C11H7NO+ 1 169.0522 -2.21
169.0885 C12H11N+ 1 169.0886 -0.73
170.0604 C11H8NO+ 1 170.06 1.86
171.0678 C11H9NO+ 1 171.0679 -0.45
172.0757 C11H10NO+ 1 172.0757 -0.17
173.0835 C11H11NO+ 1 173.0835 0.12
174.0914 C11H12NO+ 1 174.0913 0.13
175.0623 C10H9NO2+ 1 175.0628 -2.68
176.0705 C10H10NO2+ 1 176.0706 -0.39
180.0807 C13H10N+ 1 180.0808 -0.67
181.0885 C13H11N+ 1 181.0886 -0.4
182.0602 C12H8NO+ 1 182.06 0.76
182.084 C12H10N2+ 1 182.0838 0.73
183.0681 C12H9NO+ 1 183.0679 1.11
183.1035 C13H13N+ 1 183.1043 -3.86
184.0757 C12H10NO+ 1 184.0757 0.21
185.0835 C12H11NO+ 1 185.0835 0.06
186.0914 C12H12NO+ 1 186.0913 0.08
187.0992 C12H13NO+ 1 187.0992 -0.06
188.0705 C11H10NO2+ 1 188.0706 -0.4
188.1069 C12H14NO+ 1 188.107 -0.69
189.0785 C11H11NO2+ 1 189.0784 0.11
190.0867 C11H12NO2+ 1 190.0863 2.22
192.0813 C14H10N+ 1 192.0808 2.86
194.0968 C14H12N+ 1 194.0964 1.86
195.0686 C13H9NO+ 1 195.0679 3.87
195.104 C14H13N+ 1 195.1043 -1.26
196.0758 C13H10NO+ 1 196.0757 0.38
197.0725 C12H9N2O+ 1 197.0709 7.69
197.0835 C13H11NO+ 1 197.0835 0.09
198.0914 C13H12NO+ 1 198.0913 0.12
199.0868 C12H11N2O+ 1 199.0866 1
199.0991 C13H13NO+ 1 199.0992 -0.32
200.0707 C12H10NO2+ 1 200.0706 0.43
200.107 C13H14NO+ 1 200.107 -0.06
201.0784 C12H11NO2+ 1 201.0784 -0.3
201.1022 C12H13N2O+ 1 201.1022 -0.18
202.0863 C12H12NO2+ 1 202.0863 0.03
204.0813 C15H10N+ 1 204.0808 2.75
205.0887 C15H11N+ 1 205.0886 0.38
206.0967 C15H12N+ 1 206.0964 1.3
207.1045 C15H13N+ 1 207.1043 1.24
208.0753 C14H10NO+ 1 208.0757 -1.7
209.0837 C14H11NO+ 1 209.0835 1.1
210.0913 C14H12NO+ 1 210.0913 -0.04
211.0868 C13H11N2O+ 1 211.0866 0.94
211.0992 C14H13NO+ 1 211.0992 0.28
212.0948 C13H12N2O+ 1 212.0944 1.61
212.1071 C14H14NO+ 1 212.107 0.59
213.1022 C13H13N2O+ 1 213.1022 -0.31
214.0862 C13H12NO2+ 1 214.0863 -0.47
214.1227 C14H16NO+ 1 214.1226 0.21
215.0941 C13H13NO2+ 1 215.0941 -0.09
216.102 C13H14NO2+ 1 216.1019 0.57
218.0966 C16H12N+ 1 218.0964 0.67
219.0921 C15H11N2+ 1 219.0917 2.03
219.1046 C16H13N+ 1 219.1043 1.53
220.0754 C15H10NO+ 1 220.0757 -1.33
220.1127 C16H14N+ 1 220.1121 3
221.0834 C15H11NO+ 1 221.0835 -0.47
221.107 C15H13N2+ 1 221.1073 -1.39
221.1193 C16H15N+ 1 221.1199 -2.58
222.0915 C15H12NO+ 1 222.0913 0.86
223.0988 C15H13NO+ 1 223.0992 -1.58
224.0946 C14H12N2O+ 1 224.0944 0.78
224.1069 C15H14NO+ 1 224.107 -0.53
225.1023 C14H13N2O+ 1 225.1022 0.19
225.1148 C15H15NO+ 1 225.1148 0.11
226.1225 C15H16NO+ 1 226.1226 -0.68
227.1179 C14H15N2O+ 1 227.1179 -0.03
230.0962 C17H12N+ 1 230.0964 -0.82
232.112 C17H14N+ 1 232.1121 -0.37
233.0835 C16H11NO+ 1 233.0835 -0.18
233.1088 C16H13N2+ 1 233.1073 6.21
233.12 C17H15N+ 1 233.1199 0.51
234.0916 C16H12NO+ 1 234.0913 1.09
235.0996 C16H13NO+ 1 235.0992 1.95
236.1067 C16H14NO+ 1 236.107 -1.33
237.1039 C15H13N2O+ 1 237.1022 7.01
237.1132 C16H15NO+ 1 237.1148 -6.65
238.1098 C15H14N2O+ 1 238.1101 -1.07
238.1224 C16H16NO+ 1 238.1226 -1.15
239.118 C15H15N2O+ 1 239.1179 0.62
239.1306 C16H17NO+ 1 239.1305 0.67
240.1255 C15H16N2O+ 1 240.1257 -0.95
240.1386 C16H18NO+ 1 240.1383 1.13
242.1172 C15H16NO2+ 1 242.1176 -1.38
246.0925 C17H12NO+ 1 246.0913 4.58
246.1281 C18H16N+ 1 246.1277 1.69
247.0992 C17H13NO+ 1 247.0992 0.07
247.1356 C18H17N+ 1 247.1356 0.16
248.1067 C17H14NO+ 1 248.107 -1.2
249.1013 C16H13N2O+ 1 249.1022 -3.73
249.115 C17H15NO+ 1 249.1148 0.79
250.1095 C16H14N2O+ 1 250.1101 -2.17
250.1229 C17H16NO+ 1 250.1226 0.99
251.1179 C16H15N2O+ 1 251.1179 -0.14
252.1257 C16H16N2O+ 1 252.1257 0.13
252.1388 C17H18NO+ 1 252.1383 2.05
253.1335 C16H17N2O+ 1 253.1335 -0.21
254.154 C17H20NO+ 1 254.1539 0.4
260.1055 C18H14NO+ 1 260.107 -5.83
261.1146 C18H15NO+ 1 261.1148 -0.82
262.1228 C18H16NO+ 1 262.1226 0.42
263.1175 C17H15N2O+ 1 263.1179 -1.58
263.1312 C18H17NO+ 1 263.1305 2.93
264.1384 C18H18NO+ 1 264.1383 0.34
265.1333 C17H17N2O+ 1 265.1335 -0.84
266.1408 C17H18N2O+ 1 266.1414 -2.25
266.1542 C18H20NO+ 1 266.1539 1.06
268.1339 C17H18NO2+ 1 268.1332 2.49
268.1695 C18H22NO+ 1 268.1696 -0.5
274.123 C19H16NO+ 1 274.1226 1.17
275.1545 C19H19N2+ 1 275.1543 0.77
276.1383 C19H18NO+ 1 276.1383 0.2
276.1625 C19H20N2+ 1 276.1621 1.28
277.1326 C18H17N2O+ 1 277.1335 -3.46
278.1543 C19H20NO+ 1 278.1539 1.22
279.1491 C18H19N2O+ 1 279.1492 -0.34
280.1698 C19H22NO+ 1 280.1696 0.59
282.1489 C18H20NO2+ 1 282.1489 0.22
290.1545 C20H20NO+ 1 290.1539 1.88
291.1496 C19H19N2O+ 1 291.1492 1.43
292.1566 C19H20N2O+ 1 292.157 -1.43
296.1644 C19H22NO2+ 1 296.1645 -0.41
297.1961 C19H25N2O+ 1 297.1961 -0.15
305.1652 C20H21N2O+ 1 305.1648 1.06
307.1805 C20H23N2O+ 1 307.1805 -0.11
325.191 C20H25N2O2+ 1 325.1911 -0.02
PK$NUM_PEAK: 202
PK$PEAK: m/z int. rel.int.
53.0022 11336.2 2
53.0386 68312.2 17
53.9973 5767.7 1
55.0542 152480.7 38
56.0495 63133.9 15
57.0573 7545.1 1
58.0651 65282.9 16
65.0385 33079.7 8
66.0464 8294.1 2
67.0542 385766.8 97
68.0494 86312.5 21
69.0572 33325.1 8
69.0699 18067.9 4
70.0651 81028.8 20
77.0387 8342.6 2
79.0542 1034022.2 260
80.0494 162086.9 40
81.0699 2425897.8 611
82.0651 340037.6 85
84.0808 74400.3 18
86.0602 8152 2
91.0542 105833.4 26
93.0575 18386 4
93.0699 149650.3 37
94.0651 87963.7 22
95.0492 38063.6 9
95.0729 40431.7 10
95.0856 118043.2 29
96.0807 177429.7 44
105.0447 13385.7 3
105.0699 115895.5 29
106.0653 78696.6 19
107.073 37380.4 9
107.0855 98238 24
108.0808 216241.7 54
109.0649 26385.6 6
109.0886 20217.6 5
109.1013 24095.9 6
110.0964 542477.4 136
117.0697 30321.1 7
119.0732 9085.9 2
119.0854 13544.7 3
120.0808 80238.1 20
121.0649 10075.7 2
121.0886 28592.2 7
122.0964 206423.7 52
124.1121 204795.6 51
131.0732 7625.6 1
131.0853 6519.9 1
132.0811 24624.7 6
134.0964 401496.5 101
135.1043 86676.2 21
136.0757 17240 4
136.1121 127021.8 32
138.1277 50381.8 12
143.0731 15028 3
144.0808 12950.3 3
145.0524 15873.9 4
146.0965 19950.9 5
148.076 5487.4 1
148.112 40304.6 10
152.1072 17538.9 4
154.0653 23148.7 5
155.0731 25283.3 6
156.0809 13924.6 3
158.06 36811.4 9
159.0679 33482 8
160.0757 1356390.9 342
162.0913 103485.7 26
166.0653 20269.3 5
166.1227 310267.7 78
167.0725 38119.4 9
168.0808 26842.4 6
169.0518 32947.2 8
169.0885 9128.5 2
170.0604 24250.1 6
171.0678 17889 4
172.0757 1017346 256
173.0835 438579.2 110
174.0914 401904.7 101
175.0623 6082.1 1
176.0705 8517 2
180.0807 24105 6
181.0885 12673.3 3
182.0602 35436.3 8
182.084 6836.8 1
183.0681 59390.8 14
183.1035 5686.7 1
184.0757 1662825.1 419
185.0835 98421 24
186.0914 810309.1 204
187.0992 27081.2 6
188.0705 43477.9 10
188.1069 17222.8 4
189.0785 87296.4 22
190.0867 9878 2
192.0813 7550.2 1
194.0968 12430.7 3
195.0686 17990.4 4
195.104 7159 1
196.0758 151994.2 38
197.0725 10124.7 2
197.0835 94937 23
198.0914 785303.1 198
199.0868 127886.6 32
199.0991 43056.4 10
200.0707 36064.1 9
200.107 90110.3 22
201.0784 11093.6 2
201.1022 17362.1 4
202.0863 133891.6 33
204.0813 10670.9 2
205.0887 8687.7 2
206.0967 20735.5 5
207.1045 12097.5 3
208.0753 5681.6 1
209.0837 18670 4
210.0913 235990.9 59
211.0868 72336.4 18
211.0992 32010.5 8
212.0948 21311.4 5
212.1071 95168.3 24
213.1022 126560 31
214.0862 79110.9 19
214.1227 6455.6 1
215.0941 17001.9 4
216.102 17723.5 4
218.0966 16375.7 4
219.0921 12353 3
219.1046 15529.5 3
220.0754 11847.5 2
220.1127 6511.5 1
221.0834 19562.8 4
221.107 17550.1 4
221.1193 9738.4 2
222.0915 41825.7 10
223.0988 26434.6 6
224.0946 15230.8 3
224.1069 178461.6 45
225.1023 74211.8 18
225.1148 25844.9 6
226.1225 207213 52
227.1179 239942.5 60
230.0962 7258.3 1
232.112 11551.3 2
233.0835 6094.6 1
233.1088 7438.4 1
233.12 31380.3 7
234.0916 44456.8 11
235.0996 23076.1 5
236.1067 83449.9 21
237.1039 27996.1 7
237.1132 29106.3 7
238.1098 12105.7 3
238.1224 87883.2 22
239.118 89437.5 22
239.1306 15094.3 3
240.1255 17852.7 4
240.1386 38456.6 9
242.1172 10681.6 2
246.0925 8754.1 2
246.1281 7401.8 1
247.0992 13892.2 3
247.1356 14377.5 3
248.1067 47694.3 12
249.1013 10503.5 2
249.115 55209.5 13
250.1095 7597.6 1
250.1229 86731.5 21
251.1179 352792 88
252.1257 165741.2 41
252.1388 76598.9 19
253.1335 1065602.8 268
254.154 71021.8 17
260.1055 7728.6 1
261.1146 10602 2
262.1228 55437.1 13
263.1175 18446.2 4
263.1312 21470.1 5
264.1384 406574.2 102
265.1333 134758.4 33
266.1408 39848.8 10
266.1542 90438.2 22
268.1339 7796.1 1
268.1695 21993.6 5
274.123 6396.7 1
275.1545 22394 5
276.1383 44220 11
276.1625 19306.3 4
277.1326 34809.3 8
278.1543 183466 46
279.1491 491004.8 123
280.1698 22101 5
282.1489 110181.2 27
290.1545 20935.6 5
291.1496 18572.7 4
292.1566 32472 8
296.1644 33907.8 8
297.1961 94786.6 23
305.1652 33929.8 8
307.1805 2257633.8 569
325.191 3960067 999
//
