MassBank Record: MSBNK-RIKEN-PR300980
ACCESSION: MSBNK-RIKEN-PR300980
RECORD_TITLE: Corynanthine; 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$NAME: Corynanthine
CH$COMPOUND_CLASS: Yohimbine alkaloids
CH$FORMULA: C21H26N2O3
CH$EXACT_MASS: 354.45
CH$SMILES: COC(=O)C1C(O)CCC2CN3CCC4=C(NC5=CC=CC=C45)C3CC12
CH$IUPAC: InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3
CH$LINK: INCHIKEY
BLGXFZZNTVWLAY-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.353017
AC$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$FOCUSED_ION: PRECURSOR_M/Z 355.2016192
PK$SPLASH: splash10-0006-0900000000-9c602414808965e61c86
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
79.05411 11.0 11
91.0554 51.0 51
92.05766 7.0 7
93.05846 10.0 10
94.06461 41.0 41
95.0666 7.0 7
103.05573 16.0 16
105.07585 7.0 7
106.06768 24.0 24
107.08868 9.0 9
108.08089 14.0 14
115.05486 116.0 116
116.05389 22.0 22
116.06271 10.0 10
117.05144 6.0 6
117.06927 245.0 245
118.06346 18.0 18
118.07414 29.0 29
120.05839 12.0 12
120.08082 10.0 10
122.07298 7.0 7
127.05483 115.0 115
128.03885 18.0 18
128.04497 16.0 16
128.0564 39.0 39
128.0657 14.0 14
129.048 5.0 5
129.05795 10.0 10
129.06726 8.0 8
129.07576 7.0 7
130.06711 68.0 68
131.06241 10.0 10
131.07089 30.0 30
132.07283 6.0 6
132.08284 13.0 13
134.0881 8.0 8
134.09764 49.0 49
135.09685 9.0 9
135.1077 5.0 5
142.07037 5.0 5
143.07309 222.0 222
144.08105 1000.0 999
145.08385 116.0 116
146.07297 6.0 6
146.09381 6.0 6
147.10008 6.0 6
154.0659 12.0 12
155.07381 11.0 11
156.08014 13.0 13
157.08635 6.0 6
158.09628 16.0 16
162.08878 27.0 27
167.07202 15.0 15
168.0825 37.0 37
174.09033 5.0 5
178.0788 9.0 9
180.0844 26.0 26
180.09503 8.0 8
180.10548 7.0 7
193.09438 5.0 5
194.09647 36.0 36
204.08813 6.0 6
205.08513 7.0 7
205.09442 14.0 14
206.09055 33.0 33
207.10049 19.0 19
207.11505 6.0 6
208.1089 9.0 9
208.11902 7.0 7
212.12988 8.0 8
217.09077 17.0 17
218.09131 9.0 9
218.10178 11.0 11
219.1076 7.0 7
220.11038 7.0 7
230.09305 9.0 9
231.10397 13.0 13
232.10558 16.0 16
233.12183 7.0 7
234.12366 8.0 8
244.11664 5.0 5
355.20175 18.0 18
//