MassBank Record: MSBNK-RIKEN-PR300940
ACCESSION: MSBNK-RIKEN-PR300940
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-ccbcae91eeb95c82876c
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
79.05588 11.0 11
91.05495 33.0 33
91.06075 14.0 14
93.06018 6.0 6
94.06532 45.0 45
95.07343 8.0 8
103.05423 16.0 16
105.07234 14.0 14
106.06434 12.0 12
106.0713 8.0 8
107.07424 11.0 11
108.07903 11.0 11
115.05455 98.0 98
116.04631 9.0 9
116.0621 16.0 16
117.05762 19.0 19
117.06987 243.0 243
118.06506 20.0 20
118.0738 26.0 26
118.08146 9.0 9
119.04881 6.0 6
119.08526 7.0 7
120.08249 13.0 13
127.05541 157.0 157
128.05234 85.0 85
128.06696 6.0 6
129.06046 6.0 6
129.06929 14.0 14
130.06467 68.0 68
131.07338 11.0 11
131.0799 6.0 6
132.08163 12.0 12
133.05725 6.0 6
134.09798 35.0 35
138.08923 9.0 9
142.06439 13.0 13
142.07031 10.0 10
143.073 267.0 267
144.05074 6.0 6
144.05916 9.0 9
144.08173 1000.0 999
145.08427 145.0 145
146.09337 12.0 12
146.10307 9.0 9
152.11209 7.0 7
155.07361 8.0 8
156.07443 6.0 6
156.08223 6.0 6
157.08522 8.0 8
158.08969 15.0 15
158.1006 6.0 6
162.09271 18.0 18
167.07491 22.0 22
168.08328 20.0 20
169.0862 6.0 6
170.1001 6.0 6
171.10043 8.0 8
178.07515 7.0 7
180.07835 7.0 7
180.08836 8.0 8
180.10904 11.0 11
181.08661 7.0 7
181.10664 6.0 6
182.09639 12.0 12
192.08044 9.0 9
193.08989 10.0 10
194.09529 31.0 31
195.10796 10.0 10
204.07724 8.0 8
204.08521 18.0 18
205.08403 18.0 18
206.09529 15.0 15
207.09946 8.0 8
207.10825 10.0 10
208.11681 7.0 7
212.13048 7.0 7
217.08907 16.0 16
218.09732 9.0 9
218.10527 11.0 11
219.10722 8.0 8
220.11302 28.0 28
230.09779 23.0 23
231.11006 7.0 7
232.11401 18.0 18
234.13074 5.0 5
244.11919 9.0 9
//