ACCESSION: MSBNK-RIKEN-PR300216
RECORD_TITLE: Rhynchophylline; 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$NAME: Rhynchophylline
CH$COMPOUND_CLASS: Indolizidines
CH$FORMULA: C₂₂H₂₈N₂O₄
CH$EXACT_MASS: 384.476
CH$SMILES: CC[C@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC)C(O)=NC1=CC=CC=C31
CH$IUPAC: InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1
CH$LINK: INCHIKEY DAXYUDFNWXHGBE-KAXDATADSA-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 4.901633
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 385.2121838

PK$SPLASH: splash10-02al-0900000000-4fb8dbec6b9c1964f9f6
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  56.04872 8.0 8
  56.055 11.0 11
  70.06605 51.0 51
  70.06999 14.0 14
  75.04282 46.0 46
  75.0481 25.0 25
  77.04049 22.0 22
  79.05548 17.0 17
  80.05659 6.0 6
  91.05502 22.0 22
  93.06606 15.0 15
  94.0664 6.0 6
  98.0955 8.0 8
  99.0809 5.0 5
  104.04466 12.0 12
  104.05035 18.0 18
  105.06898 25.0 25
  108.04477 6.0 6
  108.05688 7.0 7
  108.08083 121.0 121
  109.06486 6.0 6
  109.08099 10.0 10
  109.08773 7.0 7
  110.09624 286.0 286
  111.07787 12.0 12
  111.0996 21.0 21
  115.03493 5.0 5
  115.0542 440.0 440
  116.0435 15.0 15
  116.05331 75.0 75
  117.01749 7.0 7
  117.03454 7.0 7
  117.05686 325.0 325
  117.07265 7.0 7
  118.04977 13.0 13
  118.0645 271.0 271
  119.06312 9.0 9
  119.07151 25.0 25
  122.09616 9.0 9
  122.10315 6.0 6
  123.07961 6.0 6
  124.10633 9.0 9
  124.11141 22.0 22
  125.11455 6.0 6
  127.05368 24.0 24
  128.05585 10.0 10
  129.05304 52.0 52
  130.06459 95.0 95
  131.056 6.0 6
  131.06631 16.0 16
  132.04384 573.0 572
  132.08018 977.0 976
  133.04715 67.0 67
  133.07071 7.0 7
  133.07887 36.0 36
  133.08623 33.0 33
  134.0961 7.0 7
  136.10811 8.0 8
  138.0555 7.0 7
  139.06842 5.0 5
  139.0773 11.0 11
  140.04944 88.0 88
  142.06458 798.0 797
  143.05179 11.0 11
  143.06926 126.0 126
  144.04225 8.0 8
  144.08031 151.0 151
  144.08577 49.0 49
  145.05362 27.0 27
  145.07651 8.0 8
  146.05714 20.0 20
  154.06169 48.0 48
  155.06628 12.0 12
  158.06314 40.0 40
  158.09741 19.0 19
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  160.07529 1000.0 999
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  162.08014 11.0 11
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  168.07512 8.0 8
  168.98396 5.0 5
  169.07652 10.0 10
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  173.08194 7.0 7
  184.08902 5.0 5
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  187.08273 15.0 15
  187.08943 18.0 18
  207.10309 7.0 7
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  237.0892 6.0 6
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  266.11807 6.0 6
  266.13791 6.0 6
  269.16254 10.0 10
  385.20602 7.0 7
  385.21759 6.0 6
//