ACCESSION: MSBNK-RIKEN_NPDepo-CB000019
RECORD_TITLE: Cinchonine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C19H22N2O
COMMENT: Bottle Name:Cinchonine
COMMENT: PRIME Parent Name:Cinchonine
COMMENT: PRIME in-house No.:V0325
COMMENT: SubCategory_DNP: Alkaloids derived from anthranilic acid, Quinoline alkaloids
CH$NAME: (1R)((5R)-5-vinylquinuclidin-2-yl)-4-quinolylmethan-1-ol
CH$NAME: Cinchonan-9-ol
CH$NAME: alpha-4-Quinolyl(5-vinyl-1-azabicyclo(2.2.2)oct-2-yl)methanol
CH$NAME: Cinchonine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C19H22N2O
CH$EXACT_MASS: 294.4
CH$SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O
CH$IUPAC: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1
CH$LINK: CAS
118-10-5
CH$LINK: CHEMSPIDER
81667
CH$LINK: INCHIKEY
KMPWYEUPVWOPIM-QAMTZSDWSA-N
CH$LINK: PUBCHEM
CID:90454
AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0950000000-3af6d0b9168c19915742
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
100.0000 141824.9688 28
100.2000 143380.5938 28
100.5000 140269.3125 27
100.8000 134824.5781 26
108.1000 108378.1016 21
108.6000 110970.9063 21
108.7000 111748.7266 21
109.0000 199643.8906 39
109.1000 197569.6719 39
109.2000 155048.0938 30
109.3000 121860.5625 24
119.0000 150381.0938 29
121.7000 123934.7969 24
121.8000 111748.7266 21
122.0000 168271.2656 33
128.6000 136898.6719 27
128.7000 111489.4609 21
128.8000 213385.6250 42
128.9000 190828.4531 38
129.0000 152714.5938 30
129.1000 110193.0703 21
129.2000 128083.2109 25
129.3000 135083.7188 26
129.4000 404214.0313 81
129.5000 711976.8125 145
129.6000 821651.3750 167
129.7000 953623.8125 194
129.8000 896582.5625 182
129.9000 987848.2500 201
130.0000 1015072.5000 207
130.1000 820095.6250 167
130.2000 817502.8125 166
130.3000 689160.3125 140
130.4000 563929.1250 114
130.5000 269908.1250 54
130.6000 128861.0313 25
130.8000 148566.1719 29
131.0000 185902.1875 37
135.5000 115119.3516 22
135.6000 156863.0469 31
135.7000 129638.8750 25
135.9000 170086.2188 33
136.1000 112526.5469 22
136.2000 128601.7578 25
136.5000 116415.7266 22
147.3000 242424.7031 48
147.4000 1816759.5000 371
147.5000 3289457.5000 674
147.6000 3496360.7500 716
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148.1000 4873126.0000 999
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159.0000 1530516.7500 313
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160.5000 154529.5625 30
167.9000 130157.4531 25
168.0000 238794.8438 48
168.1000 116415.7266 22
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168.8000 199384.6094 39
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169.0000 122638.3750 24
169.8000 139750.7188 27
186.4000 376730.6563 76
186.5000 597376.0000 121
186.6000 662973.2500 135
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186.8000 762017.2500 155
186.9000 757609.7500 154
187.0000 603598.7500 122
187.1000 532297.1250 108
187.2000 511036.5625 103
187.3000 558743.6250 113
187.4000 457366.0313 92
187.5000 206385.1250 41
187.6000 118230.6641 23
276.5000 166456.3281 33
276.6000 162307.8594 32
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276.8000 260055.6250 52
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277.2000 193161.9375 38
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294.4000 707828.2500 144
294.5000 2574109.7500 527
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294.7000 3840681.7500 787
294.8000 4036955.0000 827
294.9000 4066772.2500 833
295.0000 4251896.5000 871
295.1000 3828755.2500 784
295.2000 4109033.5000 842
295.3000 3231120.0000 662
295.4000 3678633.0000 753
295.5000 2666931.0000 546
295.6000 1827130.7500 373
295.7000 1675712.3750 342
295.8000 1456104.0000 297
295.9000 1354726.2500 276
296.0000 1424212.8750 291
296.1000 1420323.6250 290
296.2000 1222494.7500 249
296.3000 964254.0000 196
296.4000 1097263.6250 224
296.5000 622266.6250 126
296.6000 289613.2813 58
296.7000 257462.8125 51
296.9000 141047.1094 27
297.0000 221941.8125 44
297.1000 208977.8594 41
297.2000 172679.0156 34
312.4000 116156.4219 22
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