ACCESSION: MSBNK-RIKEN-PR301052
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$SPLASH: splash10-00di-0000019000-ce335119186cc57a1bb6
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  190.08778 9.0 9
  206.08281 6.0 6
  220.11191 7.0 7
  265.09708 10.0 10
  265.10529 7.0 7
  312.12314 6.0 6
  312.14386 18.0 18
  313.13895 6.0 6
  371.15256 5.0 5
  386.16544 8.0 8
  400.17593 5.0 5
  401.1973 6.0 6
  402.17297 7.0 7
  508.16269 5.0 5
  549.21729 6.0 6
  559.19647 13.0 13
  561.20459 8.0 8
  562.19226 14.0 14
  577.24274 13.0 13
  578.24121 16.0 16
  592.20215 10.0 10
  592.22632 17.0 17
  593.22479 43.0 43
  593.24872 25.0 25
  594.23383 12.0 12
  594.26892 5.0 5
  595.23651 5.0 5
  607.23798 8.0 8
  607.26685 6.0 6
  608.23138 5.0 5
  608.27148 10.0 10
  623.14569 7.0 7
  623.20929 17.0 17
  623.27631 1000.0 999
//