ACCESSION: MSBNK-RIKEN-PR301706
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$SPLASH: splash10-0udj-0319000000-eef32072710921300917
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  135.04439 6.0 6
  148.05624 6.0 6
  149.05901 25.0 25
  161.04393 7.0 7
  163.07558 12.0 12
  175.06035 5.0 5
  176.06833 7.0 7
  178.08057 6.0 6
  188.07101 233.0 233
  189.07512 82.0 82
  190.0408 8.0 8
  190.04965 21.0 21
  190.08679 486.0 486
  191.08829 72.0 72
  205.05847 11.0 11
  205.06961 12.0 12
  223.0699 6.0 6
  233.05931 23.0 23
  233.06929 7.0 7
  234.06265 8.0 8
  235.07062 26.0 26
  235.0882 10.0 10
  237.11198 9.0 9
  247.07655 16.0 16
  248.10248 5.0 5
  261.04828 12.0 12
  261.06223 11.0 11
  263.06979 18.0 18
  264.06851 9.0 9
  275.07355 16.0 16
  276.09982 11.0 11
  276.11227 7.0 7
  279.06573 7.0 7
  290.08209 6.0 6
  291.06784 29.0 29
  292.10489 8.0 8
  293.07159 15.0 15
  293.08551 16.0 16
  294.08707 6.0 6
  294.11148 8.0 8
  295.11099 6.0 6
  303.0499 23.0 23
  303.0668 50.0 50
  304.06247 9.0 9
  304.07602 8.0 8
  304.10077 8.0 8
  305.08826 5.0 5
  308.08774 6.0 6
  308.10391 7.0 7
  309.06436 9.0 9
  309.07556 7.0 7
  309.09854 12.0 12
  318.07315 8.0 8
  319.0791 9.0 9
  319.08997 7.0 7
  320.0921 121.0 121
  321.06949 6.0 6
  321.09293 38.0 38
  321.10486 15.0 15
  322.07706 6.0 6
  322.0929 6.0 6
  322.10757 11.0 11
  323.08624 11.0 11
  324.12048 17.0 17
  334.10849 147.0 147
  335.10443 13.0 13
  335.11429 34.0 34
  336.09991 11.0 11
  337.08557 9.0 9
  337.10217 12.0 12
  352.05429 7.0 7
  352.07425 12.0 12
  352.11838 1000.0 999
  353.12183 248.0 248
  354.11893 24.0 24
  354.13254 16.0 16
  380.14432 18.0 18
  380.16092 10.0 10
  381.15631 5.0 5
  398.10489 5.0 5
  398.12332 9.0 9
  398.15897 808.0 807
//