ACCESSION: MSBNK-RIKEN-PR301695
RECORD_TITLE: Rhoeadine; 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$NAME: Rhoeadine
CH$COMPOUND_CLASS: Rhoeadine alkaloids
CH$FORMULA: C₂₁H₂₁NO₆
CH$EXACT_MASS: 383.4
CH$SMILES: CO[C@H]1O[C@H]2[C@H](N(C)CCC3=CC4=C(OCO4)C=C23)C2=C1C1=C(OCO1)C=C2
CH$IUPAC: InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1
CH$LINK: INCHIKEY XRBIHOLQAKITPP-SBHAEUEKSA-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 4.648417
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 384.1441639

PK$SPLASH: splash10-0ue9-0219000000-8508e1ac97a0debd6cc1
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  131.04964 6.0 6
  135.04701 8.0 8
  149.06029 17.0 17
  160.07365 7.0 7
  161.06358 5.0 5
  163.04549 5.0 5
  163.08104 8.0 8
  175.0639 6.0 6
  176.06691 7.0 7
  177.07545 6.0 6
  188.07202 221.0 221
  189.05945 6.0 6
  189.07693 70.0 70
  190.05437 20.0 20
  190.08763 377.0 377
  191.09273 55.0 55
  192.09412 7.0 7
  203.09602 6.0 6
  205.06685 37.0 37
  233.06664 12.0 12
  235.0791 27.0 27
  245.05894 6.0 6
  245.06961 6.0 6
  247.07376 22.0 22
  251.06377 5.0 5
  251.07533 8.0 8
  261.05576 23.0 23
  263.06207 13.0 13
  263.07281 30.0 30
  275.06415 6.0 6
  275.07635 9.0 9
  276.06348 5.0 5
  276.10303 10.0 10
  276.11459 5.0 5
  279.08759 8.0 8
  281.08456 7.0 7
  281.10007 5.0 5
  291.06464 33.0 33
  291.08182 6.0 6
  292.07416 6.0 6
  292.09729 9.0 9
  293.07431 9.0 9
  293.09357 17.0 17
  294.07501 5.0 5
  294.10529 6.0 6
  294.1156 5.0 5
  303.06601 91.0 91
  303.08041 15.0 15
  304.05783 9.0 9
  304.07159 21.0 21
  304.09344 15.0 15
  305.08801 8.0 8
  306.07428 5.0 5
  306.11322 7.0 7
  308.08713 6.0 6
  309.08026 10.0 10
  319.07986 9.0 9
  319.0939 5.0 5
  320.09262 106.0 106
  321.07193 20.0 20
  321.08771 16.0 16
  321.0997 11.0 11
  322.08023 9.0 9
  322.11447 12.0 12
  323.1174 5.0 5
  324.12015 6.0 6
  334.08557 14.0 14
  334.10837 155.0 155
  335.10245 17.0 17
  335.11932 16.0 16
  337.08551 5.0 5
  337.09628 20.0 20
  338.103 7.0 7
  352.07498 17.0 17
  352.11902 1000.0 999
  352.17563 7.0 7
  353.12286 281.0 281
  354.11993 14.0 14
  354.13199 20.0 20
  366.12985 20.0 20
  366.14432 16.0 16
  367.13898 7.0 7
  384.14697 870.0 869
  384.20804 6.0 6
//