ACCESSION: MSBNK-RIKEN-PR301677
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$SPLASH: splash10-0f6x-0749000000-eecd545d04fd527f61cc
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
  105.07043 5.0 5
  119.04744 7.0 7
  131.0437 8.0 8
  135.0432 28.0 28
  146.06386 9.0 9
  147.04593 7.0 7
  148.05231 6.0 6
  149.05093 10.0 10
  149.06058 51.0 51
  150.06639 9.0 9
  159.04349 8.0 8
  159.067 14.0 14
  161.06369 11.0 11
  162.06038 5.0 5
  163.03723 6.0 6
  163.07353 10.0 10
  175.05968 7.0 7
  175.07162 7.0 7
  176.06839 11.0 11
  176.07532 11.0 11
  177.07614 10.0 10
  188.07091 328.0 328
  189.06583 27.0 27
  189.07655 147.0 147
  190.05067 66.0 66
  190.08633 1000.0 999
  191.04834 5.0 5
  191.08922 170.0 170
  192.06618 7.0 7
  192.09053 5.0 5
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  193.06868 7.0 7
  203.09534 10.0 10
  204.05347 11.0 11
  204.06735 11.0 11
  205.06018 21.0 21
  205.06944 24.0 24
  206.06737 9.0 9
  207.08228 7.0 7
  217.05717 13.0 13
  222.0712 5.0 5
  223.07608 35.0 35
  233.06279 29.0 29
  234.05827 6.0 6
  235.05072 5.0 5
  235.07196 40.0 40
  235.08257 34.0 34
  236.08002 19.0 19
  237.05167 8.0 8
  246.10052 7.0 7
  247.06325 9.0 9
  247.07675 36.0 36
  248.09059 5.0 5
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  262.06055 18.0 18
  263.06253 31.0 31
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  320.09189 304.0 304
  321.07016 7.0 7
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  321.10178 75.0 75
  322.0676 21.0 21
  322.10983 64.0 64
  323.11429 8.0 8
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  332.09238 10.0 10
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  334.10797 344.0 344
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  335.11206 102.0 102
  336.08792 10.0 10
  336.11069 16.0 16
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  351.11572 6.0 6
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  352.11862 471.0 471
  353.11911 126.0 126
  353.13043 45.0 45
  354.13516 6.0 6
  366.13986 7.0 7
//