MassBank Record: MSBNK-RIKEN-PR300484
ACCESSION: MSBNK-RIKEN-PR300484
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: splash10-00l5-0890000000-c17b3fb4153517b91ee6
PK$NUM_PEAK: 182
PK$PEAK: m/z int. rel.int.
82.06498 45.0 45
83.08286 53.0 53
91.05768 32.0 32
107.04763 90.0 90
115.05663 30.0 30
119.0709 41.0 41
122.06529 62.0 62
122.09908 60.0 60
129.05872 48.0 48
130.07437 78.0 78
131.05051 53.0 53
131.06676 35.0 35
131.07512 84.0 84
131.08183 41.0 41
132.0789 30.0 30
133.06728 68.0 68
135.07451 42.0 42
141.06895 44.0 44
144.04951 26.0 26
144.09132 42.0 42
145.06802 33.0 33
145.09221 68.0 68
146.06552 122.0 122
146.07477 86.0 86
146.08752 39.0 39
147.0706 110.0 110
147.08394 95.0 95
148.0659 71.0 71
148.07747 116.0 116
149.06325 32.0 32
149.07083 41.0 41
150.06837 194.0 194
151.06865 95.0 95
151.08344 48.0 48
152.08817 50.0 50
158.0732 101.0 101
159.07686 93.0 93
160.01051 36.0 36
160.08476 60.0 60
161.09354 71.0 71
162.07033 53.0 53
162.0898 96.0 96
163.07874 29.0 29
163.10173 101.0 101
164.07057 41.0 41
164.08194 44.0 44
165.09114 563.0 562
166.08313 30.0 30
166.09927 39.0 39
167.02696 33.0 33
167.10367 39.0 39
173.07826 35.0 35
173.08684 48.0 48
174.05788 96.0 96
175.06598 30.0 30
176.06563 72.0 72
176.07268 267.0 267
176.08812 38.0 38
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177.06702 41.0 41
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178.06548 32.0 32
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185.0813 39.0 39
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192.07425 30.0 30
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228.1391 48.0 48
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230.11778 434.0 434
230.13133 95.0 95
231.12292 274.0 274
231.14374 29.0 29
232.1228 48.0 48
232.13734 30.0 30
233.13112 54.0 54
241.0791 33.0 33
241.10741 30.0 30
242.10289 30.0 30
242.11798 190.0 190
242.12457 84.0 84
242.16005 74.0 74
243.12051 54.0 54
243.13571 36.0 36
244.12984 102.0 102
246.13167 39.0 39
246.15103 1000.0 999
246.26312 42.0 42
247.15077 164.0 164
256.10901 69.0 69
256.13928 127.0 127
257.13452 32.0 32
257.14999 131.0 131
258.12677 30.0 30
258.14536 127.0 127
260.14908 86.0 86
264.81763 27.0 27
268.05322 57.0 57
268.13635 47.0 47
270.1373 30.0 30
270.15775 33.0 33
271.15784 26.0 26
272.1456 48.0 48
272.1691 176.0 176
273.1611 36.0 36
273.17474 36.0 36
274.18124 62.0 62
275.12354 32.0 32
275.1752 26.0 26
284.16992 30.0 30
286.18567 83.0 83
287.18417 30.0 30
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376.21451 68.0 68
402.75842 56.0 56
404.22607 26.0 26
406.25693 48.0 48
420.21185 29.0 29
423.26028 38.0 38
425.20978 33.0 33
432.27811 36.0 36
437.26022 32.0 32
446.21368 36.0 36
447.27795 35.0 35
448.23026 48.0 48
//