ACCESSION: MSBNK-RIKEN-PR301701
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$SPLASH: splash10-0f6x-0739000000-6da0c7f5539a8ffc3212
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  119.05183 12.0 12
  131.05052 8.0 8
  135.0444 7.0 7
  135.05223 12.0 12
  146.06253 9.0 9
  149.02451 7.0 7
  149.06007 41.0 41
  159.04532 7.0 7
  161.04974 11.0 11
  161.06465 5.0 5
  163.03502 7.0 7
  174.05467 6.0 6
  176.0677 11.0 11
  176.07425 22.0 22
  177.06989 11.0 11
  177.07904 6.0 6
  188.07187 378.0 378
  189.07715 114.0 114
  190.04991 72.0 72
  190.08681 1000.0 999
  191.05751 14.0 14
  191.08932 163.0 163
  192.097 13.0 13
  193.07094 6.0 6
  204.06459 9.0 9
  205.06635 40.0 40
  207.07831 5.0 5
  209.05586 15.0 15
  217.05429 9.0 9
  221.05894 6.0 6
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  223.06993 10.0 10
  223.08127 6.0 6
  226.09459 6.0 6
  233.04785 8.0 8
  233.06194 45.0 45
  233.06969 25.0 25
  234.06944 6.0 6
  235.06516 11.0 11
  235.07683 31.0 31
  235.08484 13.0 13
  236.07329 8.0 8
  236.08281 6.0 6
  236.09897 9.0 9
  237.05385 13.0 13
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  246.06763 10.0 10
  247.08098 38.0 38
  249.06488 6.0 6
  251.0686 20.0 20
  252.07539 9.0 9
  261.04391 8.0 8
  261.05664 34.0 34
  262.07248 15.0 15
  263.07031 83.0 83
  263.1015 6.0 6
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  265.0878 8.0 8
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  294.11703 30.0 30
  303.0098 6.0 6
  303.06653 219.0 219
  304.06653 33.0 33
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  320.09204 338.0 338
  321.09848 87.0 87
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  322.09879 26.0 26
  322.1113 48.0 48
  323.10538 15.0 15
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  332.10345 5.0 5
  333.09912 16.0 16
  334.10974 405.0 405
  335.11142 89.0 89
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  336.09845 12.0 12
  336.11728 9.0 9
  337.09625 55.0 55
  337.10889 18.0 18
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  350.09766 10.0 10
  352.1189 521.0 520
  352.15201 6.0 6
  353.1239 127.0 127
  354.11295 5.0 5
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  366.12347 7.0 7
  366.14413 6.0 6
//