MassBank Record: MSBNK-RIKEN_NPDepo-NGA00500
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00500
RECORD_TITLE: Cinchonine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-3790000000-17e2897c0b8743c9a02f
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
78.4 1.05 1
78.5 2.67 2
78.6 5.46 5
78.7 9.24 9
78.8 12.99 12
78.9 15.69 15
79.0 17.48 17
79.1 18.96 18
79.2 19.14 19
79.3 15.88 15
79.4 9.4 9
79.5 3.14 3
80.1 2.06 2
80.2 3.21 3
80.3 4.87 4
80.4 7.02 7
80.5 9.12 9
80.6 10.64 10
80.7 12.31 12
80.8 15.68 15
80.9 21.2 21
81.0 27.61 27
81.1 32.42 32
81.2 32.45 32
81.3 25.85 25
81.4 14.96 14
81.5 5.63 5
129.2 0.94 0
129.3 2.27 2
129.4 4.54 4
129.5 7.19 7
129.6 9.32 9
129.7 10.73 10
129.8 12.54 12
129.9 15.81 15
130.0 19.27 19
130.1 19.66 19
130.2 15.3 15
130.3 8.33 8
130.4 2.58 2
141.4 1.88 1
141.5 3.31 3
141.6 5.14 5
141.7 7.4 7
141.8 10.45 10
141.9 13.8 13
142.0 15.53 15
142.1 13.9 13
142.2 9.57 9
142.3 5.29 5
143.7 3.62 3
143.8 4.84 4
143.9 6.13 6
144.0 6.98 6
144.1 6.79 6
144.2 5.66 5
144.3 4.16 4
144.4 2.76 2
153.6 2.26 2
153.7 3.63 3
153.8 5.25 5
153.9 6.87 6
154.0 8.68 8
154.1 10.61 10
154.2 11.37 11
154.3 9.49 9
154.4 5.47 5
154.5 1.75 1
155.6 5.1 5
155.7 7.1 7
155.8 12.43 12
155.9 17.34 17
156.0 18.03 18
156.1 15.08 15
156.2 11.78 11
156.3 9.45 9
156.4 6.88 6
156.5 3.61 3
165.8 2.41 2
165.9 4.59 4
166.0 7.65 7
166.1 10.8 10
166.2 12.86 12
166.3 12.66 12
166.4 9.94 9
166.5 5.62 5
166.6 1.88 1
166.9 1.36 1
167.0 4.19 4
167.1 7.3 7
167.2 8.94 8
167.3 8.26 8
167.6 4.13 4
167.7 6.19 6
167.8 10.64 10
167.9 17.35 17
168.0 25.19 25
168.1 30.68 30
168.2 29.46 29
168.3 21.01 20
168.4 10.33 10
168.5 3.15 3
222.9 2.81 2
223.0 4.62 4
223.1 6.47 6
223.2 6.78 6
223.3 5.04 5
223.4 2.49 2
276.3 1.21 1
276.4 2.54 2
276.5 4.04 4
276.6 5.61 5
276.7 8.08 8
276.8 12.72 12
276.9 20.56 20
277.0 29.76 29
277.1 34.82 34
277.2 30.97 30
277.3 19.6 19
277.4 7.57 7
277.5 0.53 0
294.2 1.54 1
294.3 3.71 3
294.4 6.23 6
294.5 8.57 8
294.6 12.33 12
294.7 20.55 20
294.8 35.11 35
294.9 55.32 55
295.0 77.35 77
295.1 94.53 94
295.2 100.0 99
295.3 90.4 90
295.4 67.41 67
295.5 37.91 37
295.6 12.26 12
295.7 0.33 0
//