ACCESSION: MSBNK-RIKEN-PR301062
RECORD_TITLE: Thalsimidine; 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$NAME: Thalsimidine
CH$COMPOUND_CLASS: Lignans, neolignans and related compounds
CH$FORMULA: C₃₇H₃₈N₂O₇
CH$EXACT_MASS: 622.718
CH$SMILES: COC1=C2OC3=CC=C(CC4=NCCC5=CC(OC)=C(OC6=C(OC)C(OC)=C(O)C7=C6[C@@H](CC(C=C1)=C2)N(C)CC7)C=C45)C=C3
CH$IUPAC: InChI=1S/C37H38N2O7/c1-39-15-13-25-33-28(39)17-22-8-11-29(41-2)31(18-22)45-24-9-6-21(7-10-24)16-27-26-20-32(30(42-3)19-23(26)12-14-38-27)46-35(33)37(44-5)36(43-4)34(25)40/h6-11,18-20,28,40H,12-17H2,1-5H3/t28-/m1/s1
CH$LINK: INCHIKEY CLDCTFPNFRITPI-MUUNZHRXSA-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 3.95775
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 623.275178

PK$SPLASH: splash10-00di-0000059000-0317ab6d15e08053782c
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  221.09248 8.0 8
  227.10944 5.0 5
  238.11235 8.0 8
  265.11548 21.0 21
  282.10938 5.0 5
  283.11371 5.0 5
  382.14774 6.0 6
  387.1727 7.0 7
  388.17871 8.0 8
  389.1763 7.0 7
  400.14365 7.0 7
  402.18686 7.0 7
  402.81592 5.0 5
  417.19772 9.0 9
  417.22424 7.0 7
  532.21265 5.0 5
  535.19623 7.0 7
  559.18121 7.0 7
  559.20959 6.0 6
  561.22052 12.0 12
  562.19611 6.0 6
  562.21271 11.0 11
  563.15979 7.0 7
  564.22687 11.0 11
  566.20001 7.0 7
  566.21637 11.0 11
  566.23248 8.0 8
  567.23346 7.0 7
  576.16931 6.0 6
  576.20599 13.0 13
  576.23004 6.0 6
  577.21759 41.0 41
  577.26093 7.0 7
  578.15179 6.0 6
  578.20221 21.0 21
  579.23407 11.0 11
  580.25671 6.0 6
  582.25476 10.0 10
  589.25763 6.0 6
  591.22601 26.0 26
  591.25385 19.0 19
  591.27441 15.0 15
  592.20477 27.0 27
  592.23627 60.0 60
  592.25793 61.0 61
  593.20343 18.0 18
  593.24359 73.0 73
  593.27869 8.0 8
  594.23389 40.0 40
  594.26276 11.0 11
  595.22296 10.0 10
  595.26215 8.0 8
  607.25006 18.0 18
  608.25531 13.0 13
  608.27502 9.0 9
  610.28119 9.0 9
  623.17133 7.0 7
  623.19055 13.0 13
  623.21918 14.0 14
  623.27795 1000.0 999
//