ACCESSION: MSBNK-RIKEN-PR301724
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$SPLASH: splash10-0f6x-0639000000-c5d54b3c0083fca4b861
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
  119.05103 20.0 20
  131.0459 8.0 8
  135.04297 21.0 21
  148.04909 11.0 11
  149.0146 8.0 8
  149.02834 6.0 6
  149.05826 29.0 29
  149.06465 22.0 22
  150.06189 6.0 6
  159.06598 10.0 10
  161.07106 6.0 6
  163.0419 10.0 10
  163.07329 11.0 11
  175.04901 7.0 7
  176.06607 12.0 12
  176.07356 34.0 34
  177.04451 7.0 7
  188.07024 411.0 411
  189.07005 66.0 66
  189.07878 68.0 68
  189.09019 8.0 8
  190.04105 6.0 6
  190.05347 62.0 62
  190.08681 1000.0 999
  191.07115 7.0 7
  191.0843 51.0 51
  191.09212 150.0 150
  192.08795 9.0 9
  204.06436 9.0 9
  205.04688 10.0 10
  205.07011 23.0 23
  207.0724 8.0 8
  207.08046 9.0 9
  209.05402 7.0 7
  217.06606 17.0 17
  221.05916 11.0 11
  223.07326 13.0 13
  223.08691 6.0 6
  233.05574 9.0 9
  233.06316 24.0 24
  234.06007 9.0 9
  235.06236 12.0 12
  235.07938 71.0 71
  236.06331 8.0 8
  236.07779 7.0 7
  237.05663 18.0 18
  246.06802 5.0 5
  247.06598 12.0 12
  247.07753 16.0 16
  248.08681 7.0 7
  248.10057 6.0 6
  250.06816 7.0 7
  251.05408 12.0 12
  251.06883 37.0 37
  251.08521 8.0 8
  259.07361 7.0 7
  261.048 19.0 19
  261.05835 27.0 27
  261.07343 7.0 7
  262.05435 8.0 8
  263.05606 17.0 17
  263.07178 63.0 63
  263.08359 15.0 15
  264.07248 19.0 19
  264.09671 13.0 13
  265.08905 10.0 10
  266.11862 7.0 7
  267.06699 22.0 22
  268.13287 20.0 20
  269.12506 5.0 5
  269.14313 17.0 17
  273.0412 8.0 8
  275.06284 37.0 37
  275.07422 20.0 20
  276.07617 18.0 18
  276.10059 26.0 26
  279.06671 28.0 28
  279.09097 6.0 6
  280.06525 6.0 6
  280.07718 5.0 5
  281.07504 6.0 6
  281.09073 8.0 8
  291.03613 8.0 8
  291.06247 92.0 92
  291.07632 39.0 39
  291.09293 6.0 6
  292.05658 6.0 6
  292.07465 17.0 17
  292.09491 11.0 11
  293.07742 68.0 68
  293.10153 9.0 9
  294.10303 31.0 31
  295.12265 8.0 8
  303.03601 9.0 9
  303.06647 215.0 215
  303.07727 61.0 61
  304.06311 24.0 24
  304.07864 28.0 28
  304.09976 29.0 29
  305.08066 14.0 14
  305.1012 7.0 7
  306.07138 16.0 16
  306.09473 18.0 18
  306.11578 13.0 13
  307.06772 9.0 9
  307.08524 11.0 11
  308.06833 5.0 5
  308.08069 19.0 19
  308.09488 8.0 8
  308.10605 7.0 7
  309.07828 25.0 25
  309.095 18.0 18
  309.10461 15.0 15
  319.07364 13.0 13
  319.08881 17.0 17
  320.09128 299.0 299
  321.06818 12.0 12
  321.09021 49.0 49
  321.10321 30.0 30
  321.11823 6.0 6
  322.06543 6.0 6
  322.0983 56.0 56
  322.11667 12.0 12
  323.12418 15.0 15
  324.09018 5.0 5
  324.11337 21.0 21
  324.1293 25.0 25
  333.09555 12.0 12
  334.10739 460.0 460
  335.10941 111.0 111
  336.09607 6.0 6
  336.11761 17.0 17
  337.06989 9.0 9
  337.09329 54.0 54
  337.1033 25.0 25
  338.09689 20.0 20
  350.10327 8.0 8
  350.11917 5.0 5
  351.10931 6.0 6
  352.1171 600.0 599
  353.10492 30.0 30
  353.12131 153.0 153
  354.12384 25.0 25
  354.13666 11.0 11
//