ACCESSION: MSBNK-RIKEN-PR310445
RECORD_TITLE: Oxyacanthine; 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: Annotation level-1

CH$NAME: Oxyacanthine
CH$COMPOUND_CLASS: Lignols
CH$FORMULA: C₃₇H₄₀N₂O₆
CH$EXACT_MASS: 608.735
CH$SMILES: COC1=CC2=C3C(CC4=CC=C(OC5=CC(CC6N(C)CCC7=CC(OC)=C(OC3=C1OC)C=C67)=CC=C5O)C=C4)N(C)CC2
CH$IUPAC: InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3
CH$LINK: INCHIKEY HGNHIFJNOKGSKI-UHFFFAOYSA-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 3.76
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 609.29591

PK$SPLASH: splash10-0a4i-0011019000-4a5e103e250540177f3a
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  105.06065 27.0 6
  130.07225 18.0 4
  147.10341 18.0 4
  154.08165 21.0 5
  160.075 21.0 5
  162.09389 25.0 5
  163.07396 36.0 8
  173.0656 17.0 4
  174.08937 18.0 4
  175.06552 23.0 5
  176.11008 36.0 8
  187.06583 18.0 4
  188.10922 21.0 5
  195.5542 19.0 4
  196.08945 25.0 5
  198.07149 21.0 5
  204.10109 17.0 4
  205.11372 21.0 5
  206.12009 26.0 6
  207.08571 21.0 5
  210.07104 36.0 8
  219.09155 27.0 6
  220.10753 28.0 6
  221.09517 17.0 4
  222.09142 20.0 4
  222.11069 63.0 14
  223.12309 35.0 8
  225.09572 19.0 4
  226.09776 19.0 4
  234.09955 20.0 4
  237.09421 36.0 8
  249.08386 20.0 4
  252.10985 26.0 6
  254.06337 18.0 4
  264.11646 37.0 8
  264.49271 18.0 4
  267.10986 18.0 4
  268.11798 42.0 9
  273.12219 21.0 5
  278.12573 17.0 4
  281.1196 17.0 4
  283.12506 25.0 5
  299.41656 17.0 4
  305.14059 43.0 9
  305.15332 20.0 4
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  306.66302 30.0 7
  313.1709 17.0 4
  314.14197 19.0 4
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  329.16104 23.0 5
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  355.13309 36.0 8
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  567.25006 110.0 24
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  578.26044 182.0 40
  579.25006 19.0 4
  579.27362 53.0 12
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  593.26611 22.0 5
  597.25592 22.0 5
  607.26178 21.0 5
  608.27252 66.0 14
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  609.24469 208.0 45
  609.29865 4574.0 999
//