MassBank Record: MSBNK-RIKEN-PR301712
ACCESSION: MSBNK-RIKEN-PR301712
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: splash10-0f6x-0639000000-e8ccb01c8cad16f5bd4e
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
91.053 6.0 6
119.04359 6.0 6
119.04939 11.0 11
135.03448 9.0 9
135.04559 18.0 18
148.05373 17.0 17
149.06093 68.0 68
159.04277 6.0 6
161.06166 5.0 5
162.0592 7.0 7
163.04031 9.0 9
163.08031 10.0 10
174.04948 5.0 5
174.05862 12.0 12
175.06223 9.0 9
175.07292 8.0 8
176.06914 33.0 33
188.0723 330.0 330
189.07706 96.0 96
189.08868 23.0 23
190.04529 17.0 17
190.05222 43.0 43
190.08723 1000.0 999
191.05341 8.0 8
191.09035 163.0 163
192.0659 5.0 5
202.09024 6.0 6
204.0661 7.0 7
205.06735 25.0 25
207.08153 5.0 5
221.05824 11.0 11
221.06813 6.0 6
223.0728 10.0 10
233.04793 9.0 9
233.05966 19.0 19
234.06752 11.0 11
235.0502 7.0 7
235.07867 79.0 79
236.07483 10.0 10
237.06079 11.0 11
237.09639 13.0 13
247.07523 21.0 21
248.089 11.0 11
249.06067 11.0 11
251.06436 8.0 8
251.07257 26.0 26
261.05521 45.0 45
261.06543 12.0 12
262.0542 13.0 13
262.06815 6.0 6
263.07034 85.0 85
263.09106 11.0 11
264.09305 14.0 14
264.10638 14.0 14
265.09265 12.0 12
267.07309 9.0 9
268.13809 26.0 26
275.07056 30.0 30
276.08725 10.0 10
276.099 48.0 48
277.10019 5.0 5
277.11807 9.0 9
279.07047 18.0 18
281.06921 7.0 7
281.08554 13.0 13
282.08325 7.0 7
290.06656 6.0 6
291.06393 102.0 102
291.07968 22.0 22
292.0744 13.0 13
293.07001 9.0 9
293.08676 48.0 48
294.07181 8.0 8
294.08963 15.0 15
294.10632 25.0 25
294.11847 14.0 14
294.12946 6.0 6
295.10666 9.0 9
303.06735 263.0 263
304.07349 18.0 18
304.09045 23.0 23
304.10654 10.0 10
305.10358 14.0 14
306.09348 23.0 23
306.11697 6.0 6
307.11813 5.0 5
308.07947 11.0 11
308.09653 31.0 31
309.06384 5.0 5
309.07977 26.0 26
309.09747 8.0 8
318.08582 16.0 16
319.06531 8.0 8
319.08493 18.0 18
320.06119 11.0 11
320.09329 286.0 286
321.07693 18.0 18
321.0993 100.0 100
322.05399 7.0 7
322.07559 7.0 7
322.08585 11.0 11
322.10583 66.0 66
323.08649 7.0 7
323.10172 8.0 8
323.12637 10.0 10
323.13831 5.0 5
324.10797 6.0 6
324.12418 21.0 21
325.12851 9.0 9
333.09824 13.0 13
334.10797 424.0 424
335.10483 38.0 38
335.11795 76.0 76
336.10873 5.0 5
337.08337 14.0 14
337.10083 48.0 48
338.10175 11.0 11
350.10013 8.0 8
352.05679 6.0 6
352.11975 627.0 626
353.12262 133.0 133
354.12045 11.0 11
//