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MassBank Record: PR301799

Oxyacanthine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR301799
RECORD_TITLE: Oxyacanthine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-0a4i-0001019000-7739c35320b85108a42c
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  160.07645 12.0 12
  164.08139 6.0 6
  165.09158 9.0 9
  169.07098 6.0 6
  174.08083 5.0 5
  174.09161 7.0 7
  175.08072 6.0 6
  176.10367 7.0 7
  176.11145 12.0 12
  194.11047 8.0 8
  205.11952 5.0 5
  222.11687 6.0 6
  222.13055 5.0 5
  223.12317 6.0 6
  234.10384 6.0 6
  237.0946 11.0 11
  252.12508 7.0 7
  264.11554 5.0 5
  305.14343 19.0 19
  305.16129 26.0 26
  305.65118 22.0 22
  313.12888 5.0 5
  314.13834 5.0 5
  317.07281 6.0 6
  319.1218 7.0 7
  322.12537 6.0 6
  348.61581 5.0 5
  354.17203 6.0 6
  359.28708 5.0 5
  380.13428 5.0 5
  381.17468 16.0 16
  382.1774 24.0 24
  389.14532 5.0 5
  405.7691 5.0 5
  518.21783 5.0 5
  533.22717 7.0 7
  536.21198 12.0 12
  547.22516 9.0 9
  561.2522 6.0 6
  562.81818 7.0 7
  566.24438 26.0 26
  566.2691 13.0 13
  567.27075 13.0 13
  578.23981 19.0 19
  578.26038 36.0 36
  578.29767 8.0 8
  579.25293 8.0 8
  579.27869 17.0 17
  580.25366 8.0 8
  607.25415 9.0 9
  607.28882 7.0 7
  608.30469 7.0 7
  609.23694 34.0 34
  609.29846 1000.0 999
//

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