MassBank Record: MSBNK-RIKEN-PR310644
ACCESSION: MSBNK-RIKEN-PR310644
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: Annotation level-1
CH$NAME: Emetine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C29H40N2O4
CH$EXACT_MASS: 480.649
CH$SMILES: CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC
CH$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$CHROMATOGRAPHY: RETENTION_TIME 3.41
AC$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$FOCUSED_ION: PRECURSOR_M/Z 481.30608
PK$SPLASH: splash10-001i-0130900000-14072cb9e69967005ae3
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
68.05539 39.0 6
86.10171 21.0 3
115.05468 21.0 3
132.7941 25.0 4
141.06505 77.0 11
143.04767 17.0 3
144.67322 18.0 3
147.06732 24.0 4
151.05968 33.0 5
159.07263 20.0 3
160.07809 19.0 3
160.08571 24.0 4
161.09021 34.0 5
162.09073 29.0 4
164.07384 41.0 6
164.09335 25.0 4
165.08885 53.0 8
165.09778 21.0 3
174.08595 24.0 4
177.08397 147.0 22
177.09377 115.0 17
178.08766 18.0 3
178.09534 36.0 5
179.09918 27.0 4
179.10577 69.0 10
186.09531 18.0 3
189.09641 79.0 12
189.286 26.0 4
190.07927 17.0 3
191.09589 66.0 10
191.10684 101.0 15
191.11621 24.0 4
192.105 369.0 55
192.32881 17.0 3
193.10104 23.0 3
194.1165 20.0 3
194.13522 21.0 3
195.12517 39.0 6
202.10684 20.0 3
203.10553 107.0 16
204.10297 46.0 7
205.09831 20.0 3
205.11104 118.0 17
206.10753 67.0 10
206.11969 67.0 10
208.13063 32.0 5
213.13007 28.0 4
219.13292 44.0 7
226.14426 40.0 6
227.09633 17.0 3
229.11043 18.0 3
230.11536 38.0 6
240.14645 55.0 8
243.12704 19.0 3
244.13635 58.0 9
246.03261 21.0 3
246.15102 884.0 131
247.14436 101.0 15
247.15555 40.0 6
247.16711 36.0 5
248.15227 23.0 3
256.13446 21.0 3
258.1416 28.0 4
259.17804 39.0 6
270.09677 38.0 6
270.14825 24.0 4
270.15695 29.0 4
271.14725 21.0 3
272.15894 303.0 45
272.17477 105.0 16
273.15942 114.0 17
274.18051 698.0 103
275.19794 61.0 9
279.52402 17.0 3
280.23978 17.0 3
280.29807 20.0 3
282.16125 30.0 4
283.1705 25.0 4
284.17554 30.0 4
286.16928 54.0 8
286.18991 26.0 4
287.86459 30.0 4
288.19031 23.0 3
291.44449 17.0 3
300.19705 106.0 16
304.13925 41.0 6
306.05035 24.0 4
395.23969 45.0 7
404.23822 17.0 3
420.27914 22.0 3
421.19922 25.0 4
434.24527 58.0 9
435.90393 20.0 3
436.2168 36.0 5
436.25598 100.0 15
437.25385 26.0 4
439.20868 17.0 3
446.23087 25.0 4
447.23865 46.0 7
448.23654 26.0 4
449.28568 30.0 4
452.29337 36.0 5
453.28699 27.0 4
455.80539 41.0 6
464.27264 384.0 57
464.29706 66.0 10
465.02704 24.0 4
465.23767 27.0 4
465.2562 69.0 10
465.27634 66.0 10
465.302 66.0 10
465.78522 32.0 5
466.25259 35.0 5
466.28064 92.0 14
479.28806 238.0 35
479.30972 33.0 5
479.79205 20.0 3
480.28812 132.0 20
480.96848 32.0 5
481.08517 26.0 4
481.12442 18.0 3
481.17081 19.0 3
481.2063 22.0 3
481.25583 109.0 16
481.30795 6749.0 999
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