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
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  265.09265 12.0 12
  267.07309 9.0 9
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  275.07056 30.0 30
  276.08725 10.0 10
  276.099 48.0 48
  277.10019 5.0 5
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  291.06393 102.0 102
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  293.07001 9.0 9
  293.08676 48.0 48
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  294.10632 25.0 25
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  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
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  308.09653 31.0 31
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  318.08582 16.0 16
  319.06531 8.0 8
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  321.07693 18.0 18
  321.0993 100.0 100
  322.05399 7.0 7
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  322.10583 66.0 66
  323.08649 7.0 7
  323.10172 8.0 8
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  323.13831 5.0 5
  324.10797 6.0 6
  324.12418 21.0 21
  325.12851 9.0 9
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  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
//