MassBank Record: MSBNK-RIKEN-PR300448
ACCESSION: MSBNK-RIKEN-PR300448
RECORD_TITLE: Emetine; 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$NAME: Emetine
CH$COMPOUND_CLASS: Emetine alkaloids
CH$FORMULA: C29H40N2O4
CH$EXACT_MASS: 480.649
CH$SMILES: CC[C@H]1CN2CCC3=CC(OC)=C(OC)C=C3[C@@H]2C[C@@H]1C[C@H]1NCCC2=CC(OC)=C(OC)C=C12
CH$IUPAC: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
CH$LINK: INCHIKEY
AUVVAXYIELKVAI-CKBKHPSWSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.412183
AC$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$FOCUSED_ION: PRECURSOR_M/Z 481.3060842
PK$SPLASH: splash10-001i-0480900000-bf53a5e1fdfe7c164e3c
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
146.05519 7.0 7
146.6888 5.0 5
147.06773 13.0 13
151.07483 7.0 7
160.06992 8.0 8
161.08334 9.0 9
162.09557 22.0 22
164.43137 7.0 7
165.09102 98.0 98
165.52019 11.0 11
166.09642 6.0 6
167.11276 9.0 9
174.06221 13.0 13
176.08339 10.0 10
177.09035 60.0 60
177.10309 8.0 8
179.03223 11.0 11
179.10945 67.0 67
179.11778 16.0 16
180.11246 8.0 8
181.72272 10.0 10
187.01846 5.0 5
189.08832 28.0 28
191.10046 22.0 22
191.10838 54.0 54
192.08307 7.0 7
192.10147 133.0 133
192.11546 12.0 12
193.1031 28.0 28
193.12512 7.0 7
194.11613 78.0 78
194.12561 35.0 35
195.1228 12.0 12
197.1447 10.0 10
198.08858 10.0 10
202.07999 8.0 8
202.10547 7.0 7
203.11775 26.0 26
204.09631 19.0 19
204.10892 5.0 5
205.10449 11.0 11
205.11874 9.0 9
206.11536 46.0 46
206.13142 16.0 16
207.11679 6.0 6
207.13118 7.0 7
210.23717 11.0 11
212.10555 10.0 10
214.13657 5.0 5
217.12209 9.0 9
219.12263 8.0 8
220.13248 23.0 23
222.15137 9.0 9
227.10957 6.0 6
228.10262 9.0 9
229.10974 11.0 11
232.13745 18.0 18
235.47816 7.0 7
240.14432 6.0 6
240.15446 6.0 6
242.112 5.0 5
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244.14313 21.0 21
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274.1774 327.0 327
274.19177 81.0 81
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275.54474 7.0 7
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404.21939 9.0 9
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437.2421 7.0 7
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448.25366 13.0 13
451.26251 5.0 5
462.25684 21.0 21
464.17682 9.0 9
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464.27979 195.0 195
465.26334 32.0 32
465.28751 81.0 81
465.81815 8.0 8
466.25546 6.0 6
466.28879 31.0 31
467.28101 7.0 7
479.26117 7.0 7
479.28854 24.0 24
479.314 10.0 10
480.28168 17.0 17
480.31317 7.0 7
481.09833 5.0 5
481.22849 6.0 6
481.25531 13.0 13
481.30734 1000.0 999
481.32544 261.0 261
//