ACCESSION: MSBNK-RIKEN-PR301671
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$SPLASH: splash10-0ue9-0319000000-6c35b4ef869320dc093a
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  130.06134 5.0 5
  131.05 5.0 5
  148.04549 7.0 7
  149.06169 21.0 21
  161.05801 9.0 9
  163.03719 7.0 7
  163.07704 8.0 8
  175.06767 10.0 10
  175.07855 5.0 5
  176.07036 10.0 10
  177.06937 6.0 6
  188.07014 230.0 230
  189.07852 71.0 71
  190.04935 26.0 26
  190.08658 492.0 492
  191.04646 6.0 6
  191.0871 45.0 45
  191.09416 35.0 35
  204.06476 5.0 5
  205.06247 22.0 22
  205.07416 10.0 10
  206.06624 9.0 9
  207.07753 7.0 7
  217.05377 6.0 6
  217.0679 8.0 8
  221.06209 5.0 5
  233.06085 30.0 30
  234.06271 7.0 7
  235.07503 38.0 38
  236.07687 9.0 9
  237.05379 8.0 8
  245.06519 9.0 9
  247.07341 10.0 10
  248.07884 8.0 8
  249.05573 9.0 9
  250.08975 5.0 5
  251.07353 12.0 12
  261.04498 9.0 9
  261.05707 16.0 16
  262.06158 6.0 6
  262.0777 5.0 5
  262.09006 7.0 7
  263.07059 40.0 40
  263.07999 14.0 14
  264.07379 12.0 12
  275.07489 10.0 10
  277.07495 9.0 9
  278.0845 8.0 8
  279.07162 10.0 10
  290.08566 8.0 8
  291.06625 32.0 32
  291.08133 10.0 10
  293.07928 19.0 19
  294.07938 9.0 9
  294.11392 12.0 12
  303.04352 9.0 9
  303.06381 89.0 89
  304.05325 7.0 7
  304.07028 20.0 20
  304.0947 9.0 9
  308.06436 6.0 6
  308.09982 9.0 9
  309.07471 15.0 15
  319.06293 5.0 5
  319.07843 7.0 7
  320.06427 8.0 8
  320.09003 107.0 107
  321.06833 15.0 15
  321.08658 27.0 27
  321.10263 18.0 18
  322.08691 13.0 13
  322.10934 9.0 9
  323.10553 8.0 8
  324.13373 7.0 7
  334.10669 134.0 134
  335.10248 12.0 12
  335.12021 35.0 35
  336.07266 5.0 5
  336.11462 8.0 8
  337.07608 6.0 6
  337.08963 10.0 10
  337.10153 7.0 7
  352.06363 8.0 8
  352.11655 977.0 976
  352.1694 5.0 5
  353.1196 233.0 233
  354.12305 31.0 31
  366.13181 36.0 36
  366.15063 6.0 6
  384.08649 8.0 8
  384.14191 1000.0 999
  384.19757 22.0 22
//