ACCESSION: MSBNK-RIKEN-PR301042
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$SPLASH: splash10-00di-0000059000-dfbd316384bdb5e47d4a
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  81.42573 5.0 5
  238.10292 7.0 7
  239.10672 7.0 7
  242.59845 7.0 7
  250.08989 5.0 5
  265.1174 9.0 9
  267.13547 5.0 5
  285.10391 11.0 11
  297.12296 11.0 11
  356.11136 6.0 6
  381.14264 6.0 6
  386.17285 12.0 12
  387.18311 14.0 14
  388.12277 7.0 7
  389.17932 6.0 6
  400.18939 16.0 16
  401.17233 6.0 6
  402.1716 23.0 23
  407.53287 10.0 10
  416.20038 10.0 10
  431.19604 9.0 9
  437.17242 6.0 6
  514.22192 6.0 6
  522.49567 7.0 7
  532.23651 5.0 5
  536.15729 5.0 5
  537.19208 8.0 8
  539.62622 6.0 6
  543.21161 9.0 9
  544.17572 6.0 6
  545.177 9.0 9
  546.22943 8.0 8
  550.21436 6.0 6
  552.21472 13.0 13
  559.2262 6.0 6
  560.21033 14.0 14
  562.18152 10.0 10
  562.2027 25.0 25
  562.23572 6.0 6
  565.12231 6.0 6
  565.24384 6.0 6
  566.21533 8.0 8
  576.22827 5.0 5
  577.19971 28.0 28
  577.21948 25.0 25
  578.16473 8.0 8
  578.20789 18.0 18
  579.18658 5.0 5
  579.22858 5.0 5
  580.2207 13.0 13
  580.24689 8.0 8
  591.21063 8.0 8
  591.2373 38.0 38
  591.26727 45.0 45
  592.20258 14.0 14
  592.23462 90.0 90
  592.25439 72.0 72
  593.16199 5.0 5
  593.23901 99.0 99
  593.2774 13.0 13
  594.22742 9.0 9
  594.2699 6.0 6
  594.32428 6.0 6
  607.23578 9.0 9
  607.92175 5.0 5
  608.22882 14.0 14
  608.26086 19.0 19
  609.29468 5.0 5
  611.00464 5.0 5
  623.20276 32.0 32
  623.2771 1000.0 999
//