ACCESSION: MSBNK-RIKEN-PR301683
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$SPLASH: splash10-0ue9-0219000000-25a5541dbbb0b8c3ba15
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  131.05197 5.0 5
  148.05313 6.0 6
  149.06108 9.0 9
  175.06595 8.0 8
  176.06693 9.0 9
  176.07819 6.0 6
  188.04649 6.0 6
  188.07072 253.0 253
  189.0685 13.0 13
  189.07857 50.0 50
  190.05098 16.0 16
  190.05956 9.0 9
  190.0871 493.0 493
  191.09 49.0 49
  192.10182 7.0 7
  193.06436 7.0 7
  204.06735 7.0 7
  205.0683 23.0 23
  207.08249 7.0 7
  217.06621 8.0 8
  219.08293 6.0 6
  221.0509 6.0 6
  223.07689 7.0 7
  233.06033 28.0 28
  234.06633 6.0 6
  235.07442 29.0 29
  247.07924 15.0 15
  248.06627 14.0 14
  251.0715 14.0 14
  261.05307 14.0 14
  261.0824 6.0 6
  262.08456 6.0 6
  263.06393 15.0 15
  263.07703 30.0 30
  264.0979 7.0 7
  268.14334 5.0 5
  275.06854 18.0 18
  276.07782 9.0 9
  276.10275 18.0 18
  277.07306 6.0 6
  277.10516 7.0 7
  281.07745 6.0 6
  291.06769 33.0 33
  292.0788 10.0 10
  292.09604 5.0 5
  293.08087 25.0 25
  293.09464 14.0 14
  294.07803 10.0 10
  303.0419 5.0 5
  303.06659 75.0 75
  303.07782 23.0 23
  304.07266 13.0 13
  304.09277 18.0 18
  304.1051 6.0 6
  306.07541 11.0 11
  308.09848 5.0 5
  309.07364 10.0 10
  318.08301 12.0 12
  319.08664 11.0 11
  320.09232 156.0 156
  321.06311 7.0 7
  321.08936 56.0 56
  322.07153 9.0 9
  322.08972 7.0 7
  322.10657 19.0 19
  323.0791 6.0 6
  323.11334 6.0 6
  324.1214 12.0 12
  334.10449 116.0 116
  334.12161 28.0 28
  335.1131 43.0 43
  337.09802 23.0 23
  338.09653 5.0 5
  352.05243 8.0 8
  352.07791 14.0 14
  352.11975 1000.0 999
  353.12265 255.0 255
  354.12115 21.0 21
  354.13354 15.0 15
  366.13672 50.0 50
  367.1297 8.0 8
  367.14789 6.0 6
  384.14542 841.0 840
  384.19955 8.0 8
//