ACCESSION: MSBNK-RIKEN-PR300598
RECORD_TITLE: Nantenine; 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$NAME: Nantenine
CH$COMPOUND_CLASS: Aporphines
CH$FORMULA: C₂₀H₂₁NO₄
CH$EXACT_MASS: 339.391
CH$SMILES: COC1=C(OC)C2=C3[C@H](CC4=CC5=C(OCO5)C=C24)N(C)CCC3=C1
CH$IUPAC: InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1
CH$LINK: INCHIKEY WSVWKHTVFGTTKJ-AWEZNQCLSA-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 4.886017
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 340.1543346

PK$SPLASH: splash10-05r9-0790000000-b9b2ce4a2e9e59c05969
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
  151.04515 14.0 14
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  151.0594 19.0 19
  152.06163 47.0 47
  152.06895 24.0 24
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  153.6098 5.0 5
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  164.05904 21.0 21
  164.06683 17.0 17
  165.07013 1000.0 999
  166.07341 182.0 182
  167.00232 6.0 6
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  167.06972 15.0 15
  167.08394 57.0 57
  167.09286 23.0 23
  168.08765 6.0 6
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  175.05116 15.0 15
  175.06026 13.0 13
  176.04541 10.0 10
  176.06203 276.0 276
  176.92751 6.0 6
  177.02054 7.0 7
  177.04974 25.0 25
  177.07056 879.0 878
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  179.09172 111.0 111
  180.06027 9.0 9
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  192.06404 8.0 8
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//