MassBank Record: MSBNK-RIKEN-PR300671
ACCESSION: MSBNK-RIKEN-PR300671
RECORD_TITLE: Vincanidine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA
CH$NAME: Vincanidine
CH$COMPOUND_CLASS: Strychnos alkaloids
CH$FORMULA: C19H20N2O2
CH$EXACT_MASS: 308.381
CH$SMILES: C\C=C1\CN2CC[C@@]34[C@@H]2C[C@@H]1C(C=O)=C3NC1=C4C=CC=C1O
CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-11-9-21-7-6-19-14-4-3-5-15(23)17(14)20-18(19)13(10-22)12(11)8-16(19)21/h2-5,10,12,16,20,23H,6-9H2,1H3/b11-2-/t12-,16-,19+/m0/s1
CH$LINK: INCHIKEY
JDOFCMASVRMYJU-JYTRXFNOSA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.37885
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1597543
PK$SPLASH: splash10-0frt-0940000000-ab6ca6a112cc5ad92345
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
55.05238 57.0 57
77.03671 96.0 96
77.04098 98.0 98
79.04752 52.0 52
79.05496 52.0 52
80.05429 70.0 70
91.05233 78.0 78
93.05669 65.0 65
94.06805 78.0 78
103.04657 44.0 44
105.06727 52.0 52
109.06476 67.0 67
115.05648 132.0 132
116.04436 47.0 47
116.06655 54.0 54
118.06467 142.0 142
119.07775 52.0 52
120.08595 52.0 52
127.02235 83.0 83
127.06002 134.0 134
128.06355 54.0 54
129.00531 44.0 44
129.07645 75.0 75
129.26305 80.0 80
130.06464 83.0 83
131.04683 52.0 52
131.05408 65.0 65
131.07036 44.0 44
131.07829 145.0 145
132.02136 47.0 47
133.69002 47.0 47
139.05522 207.0 207
140.05408 248.0 248
140.06313 78.0 78
141.07274 98.0 98
142.06566 137.0 137
142.0728 116.0 116
143.07281 225.0 225
144.06638 52.0 52
146.05627 134.0 134
146.06406 72.0 72
147.07288 70.0 70
151.05313 75.0 75
152.04701 103.0 103
152.0555 114.0 114
152.06258 70.0 70
153.06514 78.0 78
153.07663 101.0 101
154.064 271.0 271
154.07436 44.0 44
154.4355 44.0 44
155.07179 57.0 57
155.08461 44.0 44
156.06978 70.0 70
156.08057 70.0 70
157.06848 70.0 70
157.0761 57.0 57
157.09389 59.0 59
158.06276 204.0 204
159.06721 57.0 57
160.078 44.0 44
161.07941 85.0 85
165.06525 124.0 124
165.07681 70.0 70
165.99011 49.0 49
166.04314 52.0 52
166.06247 315.0 315
166.07323 132.0 132
166.55617 52.0 52
167.06808 222.0 222
167.07927 70.0 70
167.0921 85.0 85
168.08827 222.0 222
169.08638 158.0 158
170.06244 54.0 54
171.05589 54.0 54
171.06818 65.0 65
171.10063 111.0 111
172.06039 204.0 204
172.06877 59.0 59
174.09677 62.0 62
176.0609 47.0 47
177.07321 109.0 109
178.06239 191.0 191
178.0752 142.0 142
180.07957 264.0 264
180.09013 75.0 75
181.08444 62.0 62
182.06212 145.0 145
182.09641 54.0 54
183.06976 240.0 240
183.07619 217.0 217
183.09456 65.0 65
184.07211 194.0 194
184.08359 116.0 116
184.80414 62.0 62
185.07072 114.0 114
185.08047 54.0 54
186.05815 44.0 44
186.06985 57.0 57
186.0907 67.0 67
187.0773 65.0 65
188.02322 90.0 90
189.07054 163.0 163
190.06735 47.0 47
191.0694 173.0 173
191.09772 62.0 62
192.08287 230.0 230
193.08153 106.0 106
194.05977 80.0 80
194.10077 109.0 109
195.10085 57.0 57
196.05428 62.0 62
196.0748 1000.0 999
196.58026 44.0 44
197.06551 49.0 49
198.08086 59.0 59
199.06122 111.0 111
199.09525 137.0 137
204.07538 220.0 220
204.08673 333.0 333
205.07629 44.0 44
205.09593 47.0 47
206.04449 88.0 88
206.08255 72.0 72
206.10165 121.0 121
207.06328 72.0 72
208.07329 52.0 52
209.08907 287.0 287
209.10167 49.0 49
210.08521 189.0 189
211.09622 62.0 62
212.06216 65.0 65
216.07671 85.0 85
217.08888 380.0 380
218.09744 145.0 145
218.11183 85.0 85
220.07552 289.0 289
220.09558 54.0 54
221.0744 49.0 49
222.08594 163.0 163
223.08852 171.0 171
223.11209 194.0 194
223.18381 47.0 47
225.08707 47.0 47
225.10774 101.0 101
225.57152 54.0 54
227.06367 72.0 72
230.08824 114.0 114
233.0829 163.0 163
234.06572 65.0 65
234.08768 207.0 207
234.11093 85.0 85
236.07315 47.0 47
236.09615 103.0 103
237.0954 183.0 183
237.1132 65.0 65
246.09006 52.0 52
247.10008 54.0 54
248.09093 49.0 49
248.11053 85.0 85
249.10617 85.0 85
251.12138 65.0 65
259.08246 88.0 88
262.10297 88.0 88
264.11072 103.0 103
265.13373 44.0 44
265.26999 44.0 44
//