ACCESSION: MSBNK-RIKEN-PR301777
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: registered in RIKEN PlaSMA

CH$NAME: Oxyacanthine
CH$COMPOUND_CLASS: Lignans, neolignans and related compounds
CH$FORMULA: C₃₇H₄₀N₂O₆
CH$EXACT_MASS: 608.735
CH$SMILES: COC1=C2OC3=C4C(CC5=CC=C(OC6=C(O)C=CC(C[C@H]7N(C)CCC(=C1)C7=C2)=C6)C=C5)N(C)CCC4=CC(OC)=C3OC
CH$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/t28-,29?/m1/s1
CH$LINK: INCHIKEY HGNHIFJNOKGSKI-FICMROCWSA-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 3.764483
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 609.2959135

PK$SPLASH: splash10-0a4i-0000019000-98ad174b20eb292d4d4e
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  105.06065 6.0 6
  162.09389 5.0 5
  163.07396 8.0 8
  175.06552 5.0 5
  176.11008 8.0 8
  196.08945 5.0 5
  206.12009 6.0 6
  210.07104 8.0 8
  219.09155 6.0 6
  220.10753 6.0 6
  222.11069 14.0 14
  223.12309 8.0 8
  237.09421 8.0 8
  252.10985 6.0 6
  264.11646 8.0 8
  268.11798 9.0 9
  283.12506 5.0 5
  305.14059 9.0 9
  305.65594 5.0 5
  306.66302 7.0 7
  320.14514 6.0 6
  329.16104 5.0 5
  336.15976 6.0 6
  355.13309 8.0 8
  364.19397 5.0 5
  381.16052 5.0 5
  381.17554 15.0 15
  381.20178 5.0 5
  382.06607 7.0 7
  382.18192 10.0 10
  395.18396 6.0 6
  396.20764 9.0 9
  402.19757 5.0 5
  403.15665 6.0 6
  408.14212 5.0 5
  413.17084 5.0 5
  441.23785 7.0 7
  474.17972 8.0 8
  478.23398 6.0 6
  503.19208 5.0 5
  519.22382 7.0 7
  520.18927 5.0 5
  536.21136 5.0 5
  536.23779 6.0 6
  544.72418 5.0 5
  546.22552 8.0 8
  548.20654 9.0 9
  563.23999 8.0 8
  566.22931 10.0 10
  566.26361 8.0 8
  567.25006 24.0 24
  578.19427 5.0 5
  578.23376 8.0 8
  578.26044 40.0 40
  579.27362 12.0 12
  608.27252 14.0 14
  609.24469 45.0 45
  609.29865 1000.0 999
//