ACCESSION: MSBNK-RIKEN-PR304970
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$SMILES: COC1=C2OC3=CC=C(CC4=NCCC5=CC(OC)=C(OC6=C(OC)C(OC)=C(O)C7=C6C(CC(C=C1)=C2)N(C)CC7)C=C45)C=C3
CH$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
CH$LINK: INCHIKEY CLDCTFPNFRITPI-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.947033
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 621.26062514783

PK$SPLASH: splash10-0a4i-0892260000-37fdf8c98422349217d8
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  122.03813 255.0 255
  137.02168 166.0 166
  149.02362 131.0 131
  150.02878 124.0 124
  160.03516 179.0 179
  162.01678 166.0 166
  176.00903 131.0 131
  179.02812 297.0 297
  188.03777 145.0 145
  190.01399 297.0 297
  192.03247 131.0 131
  205.03996 1000.0 999
  206.04251 159.0 159
  207.04997 228.0 228
  218.04803 159.0 159
  220.05917 283.0 283
  234.09631 124.0 124
  264.06015 159.0 159
  293.06586 152.0 152
  314.06799 124.0 124
  355.10272 234.0 234
  372.15793 124.0 124
  378.1442 166.0 166
  445.16971 145.0 145
  458.1514 138.0 138
  473.17136 145.0 145
  497.11737 138.0 138
  505.18637 124.0 124
  511.12091 145.0 145
  516.15778 131.0 131
  526.16254 207.0 207
  528.15869 179.0 179
  528.17706 138.0 138
  529.17126 138.0 138
  530.17554 269.0 269
  544.20032 159.0 159
  561.17346 131.0 131
//