MassBank Record: MSBNK-RIKEN-PR301718
ACCESSION: MSBNK-RIKEN-PR301718
RECORD_TITLE: Ethylrhoeagenine; 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$NAME: Ethylrhoeagenine
CH$COMPOUND_CLASS: Rhoeadine alkaloids
CH$FORMULA: C22H23NO6
CH$EXACT_MASS: 397.427
CH$SMILES: CCO[C@H]1O[C@H]2[C@H](N(C)CCC3=CC4=C(OCO4)C=C23)C2=C1C1=C(OCO1)C=C2
CH$IUPAC: InChI=1S/C22H23NO6/c1-3-24-22-18-13(4-5-15-21(18)28-11-25-15)19-20(29-22)14-9-17-16(26-10-27-17)8-12(14)6-7-23(19)2/h4-5,8-9,19-20,22H,3,6-7,10-11H2,1-2H3/t19-,20-,22+/m1/s1
CH$LINK: INCHIKEY
RKBDCPZCGRWNMP-SJBKTWHCSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.150367
AC$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$FOCUSED_ION: PRECURSOR_M/Z 398.1598139
PK$SPLASH: splash10-0udj-0209000000-c4d939d10f54d153bafa
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
135.04268 9.0 9
149.06221 15.0 15
161.06123 6.0 6
163.0728 7.0 7
176.06831 21.0 21
188.07123 208.0 208
189.0753 77.0 77
190.05083 37.0 37
190.08687 440.0 440
191.09177 52.0 52
192.09076 6.0 6
204.06717 8.0 8
205.06654 26.0 26
206.06903 5.0 5
218.06812 6.0 6
221.05533 7.0 7
223.07498 7.0 7
232.07692 5.0 5
233.06012 36.0 36
235.073 14.0 14
235.08446 6.0 6
236.0753 5.0 5
247.07114 8.0 8
247.08087 9.0 9
251.07402 6.0 6
261.04828 5.0 5
261.05945 10.0 10
262.08902 7.0 7
263.06967 27.0 27
264.06998 11.0 11
275.07932 5.0 5
276.10254 18.0 18
279.06821 10.0 10
281.08887 10.0 10
291.06445 26.0 26
293.08206 8.0 8
294.07797 7.0 7
294.10138 9.0 9
294.11862 8.0 8
303.06845 78.0 78
304.06564 23.0 23
304.09286 11.0 11
306.10019 10.0 10
308.09622 5.0 5
309.07352 16.0 16
309.10364 8.0 8
319.07687 6.0 6
319.09012 9.0 9
320.06726 10.0 10
320.09363 115.0 115
321.06485 9.0 9
321.08508 21.0 21
321.09647 14.0 14
322.08286 8.0 8
322.11194 22.0 22
323.09409 9.0 9
324.12811 8.0 8
333.09454 6.0 6
334.05771 5.0 5
334.10709 134.0 134
335.11255 41.0 41
336.12253 7.0 7
337.09857 21.0 21
352.06979 13.0 13
352.11816 1000.0 999
353.1217 240.0 240
354.12473 25.0 25
380.14984 42.0 42
381.16348 5.0 5
382.1543 7.0 7
398.12097 6.0 6
398.15958 939.0 938
398.2175 10.0 10
//