ACCESSION: MSBNK-RIKEN-PR301689
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$SPLASH: splash10-0f6x-0739000000-86374efd666de681f926
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  119.04909 6.0 6
  131.04773 16.0 16
  135.04462 18.0 18
  146.06334 8.0 8
  147.04156 7.0 7
  148.0515 19.0 19
  149.01749 5.0 5
  149.05893 63.0 63
  159.04678 13.0 13
  159.07021 8.0 8
  161.06186 7.0 7
  163.03395 7.0 7
  163.07683 6.0 6
  174.05583 8.0 8
  175.03883 10.0 10
  175.04951 9.0 9
  176.07123 32.0 32
  177.08159 7.0 7
  179.08447 6.0 6
  188.04587 5.0 5
  188.07199 305.0 305
  189.06088 13.0 13
  189.07782 108.0 108
  190.05113 75.0 75
  190.08594 1000.0 999
  191.05389 6.0 6
  191.0916 149.0 149
  204.06342 17.0 17
  205.0554 9.0 9
  205.06497 19.0 19
  206.07059 6.0 6
  206.08011 7.0 7
  207.07771 7.0 7
  217.06398 24.0 24
  219.07286 5.0 5
  221.06657 7.0 7
  223.07336 15.0 15
  225.09401 9.0 9
  233.06036 32.0 32
  234.06509 12.0 12
  235.05766 7.0 7
  235.07588 55.0 55
  236.07524 6.0 6
  237.05353 14.0 14
  237.07266 7.0 7
  237.08708 6.0 6
  247.07664 39.0 39
  249.05446 8.0 8
  251.06288 14.0 14
  251.07539 18.0 18
  252.07973 6.0 6
  253.09406 9.0 9
  261.0563 44.0 44
  262.05969 14.0 14
  263.06305 29.0 29
  263.07184 69.0 69
  263.09528 9.0 9
  264.07275 27.0 27
  268.13693 16.0 16
  269.13412 6.0 6
  274.08557 9.0 9
  275.05981 8.0 8
  275.07455 21.0 21
  275.08865 6.0 6
  276.07413 9.0 9
  276.10333 57.0 57
  279.06128 33.0 33
  280.06827 12.0 12
  281.07779 15.0 15
  289.07547 10.0 10
  291.06424 92.0 92
  292.06964 18.0 18
  292.10522 6.0 6
  293.05853 6.0 6
  293.07935 41.0 41
  293.08975 21.0 21
  293.10361 8.0 8
  294.07599 10.0 10
  294.09348 10.0 10
  294.11115 40.0 40
  295.10629 10.0 10
  303.06689 214.0 214
  304.06708 32.0 32
  304.08121 17.0 17
  304.10199 27.0 27
  305.07764 14.0 14
  305.10312 11.0 11
  306.07117 11.0 11
  306.08386 14.0 14
  306.11813 14.0 14
  307.08945 12.0 12
  308.09116 32.0 32
  309.07257 39.0 39
  310.07721 5.0 5
  319.08597 22.0 22
  319.10321 5.0 5
  320.0914 308.0 308
  321.06351 8.0 8
  321.09656 102.0 102
  322.07507 9.0 9
  322.08643 14.0 14
  322.10876 75.0 75
  323.08188 6.0 6
  323.10278 5.0 5
  323.12173 12.0 12
  324.11533 8.0 8
  324.12537 23.0 23
  332.09363 9.0 9
  333.10168 7.0 7
  334.07376 5.0 5
  334.10742 388.0 388
  335.1106 104.0 104
  335.13165 12.0 12
  336.11172 6.0 6
  336.12823 7.0 7
  337.09338 65.0 65
  337.1214 5.0 5
  338.0961 10.0 10
  338.11292 5.0 5
  350.09634 7.0 7
  350.11331 8.0 8
  352.0639 7.0 7
  352.08441 9.0 9
  352.11761 471.0 471
  353.10654 24.0 24
  353.12531 93.0 93
  354.12384 12.0 12
  366.14435 8.0 8
//