ACCESSION: MSBNK-RIKEN-PR301730
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$SPLASH: splash10-0udj-0219000000-f0f3c7142d292e3a71ad
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  135.04558 13.0 13
  149.05614 6.0 6
  149.063 13.0 13
  159.04344 6.0 6
  160.07758 7.0 7
  163.07558 6.0 6
  176.07114 12.0 12
  188.07066 232.0 232
  189.06006 6.0 6
  189.07663 66.0 66
  190.05078 20.0 20
  190.08731 443.0 443
  191.09155 74.0 74
  204.06691 6.0 6
  205.06313 14.0 14
  205.07251 8.0 8
  217.07404 6.0 6
  223.05659 5.0 5
  233.05821 16.0 16
  233.06659 9.0 9
  234.0666 9.0 9
  235.07802 23.0 23
  247.07402 22.0 22
  251.06421 8.0 8
  251.07797 5.0 5
  261.05954 16.0 16
  262.06259 5.0 5
  262.08325 7.0 7
  263.06113 9.0 9
  263.07541 22.0 22
  264.07736 12.0 12
  264.11148 5.0 5
  265.07779 8.0 8
  275.07092 13.0 13
  276.10373 21.0 21
  278.10776 6.0 6
  291.06802 44.0 44
  292.06677 7.0 7
  292.08157 6.0 6
  293.07693 16.0 16
  293.10757 5.0 5
  294.07703 13.0 13
  294.09354 5.0 5
  294.12137 6.0 6
  303.06665 93.0 93
  304.06686 23.0 23
  304.10336 10.0 10
  306.082 9.0 9
  306.10165 6.0 6
  307.08926 9.0 9
  308.08923 5.0 5
  309.08557 6.0 6
  319.08203 11.0 11
  320.09424 132.0 132
  321.06799 8.0 8
  321.09201 39.0 39
  321.10873 5.0 5
  322.09122 9.0 9
  322.10904 13.0 13
  324.11801 6.0 6
  324.13016 8.0 8
  325.13159 6.0 6
  333.11057 5.0 5
  334.08279 11.0 11
  334.10992 160.0 160
  335.11377 37.0 37
  336.08456 6.0 6
  336.11325 10.0 10
  337.08823 14.0 14
  337.10147 17.0 17
  338.10266 6.0 6
  352.07065 10.0 10
  352.11819 1000.0 999
  353.12112 224.0 224
  354.10422 9.0 9
  354.12369 27.0 27
  355.12726 5.0 5
  380.12497 5.0 5
  380.14575 17.0 17
  380.16467 7.0 7
  398.09991 6.0 6
  398.11285 5.0 5
  398.15863 802.0 801
  398.21609 9.0 9
//