ACCESSION: MSBNK-RIKEN-PR304972
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$SPLASH: splash10-00di-0010049000-f1351dad14c19135dcdc
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  96.88972 20.0 20
  133.05367 13.0 13
  178.01289 15.0 15
  190.01614 22.0 22
  191.02789 12.0 12
  204.02919 51.0 51
  205.03841 31.0 31
  207.05064 15.0 15
  219.05888 30.0 30
  220.05241 14.0 14
  220.06169 27.0 27
  220.07069 14.0 14
  233.57175 23.0 23
  367.35144 12.0 12
  370.10361 13.0 13
  386.17001 14.0 14
  387.19162 14.0 14
  486.20917 23.0 23
  488.14737 13.0 13
  503.24158 17.0 17
  510.1496 12.0 12
  525.1922 13.0 13
  527.16815 14.0 14
  529.17236 16.0 16
  529.1994 15.0 15
  544.06555 19.0 19
  545.20416 18.0 18
  546.18604 14.0 14
  550.18213 16.0 16
  556.22565 12.0 12
  559.1817 52.0 52
  559.1972 34.0 34
  560.00885 13.0 13
  560.1817 17.0 17
  561.16571 26.0 26
  561.19214 14.0 14
  561.24066 15.0 15
  562.1922 16.0 16
  562.22137 13.0 13
  563.19324 14.0 14
  573.21918 14.0 14
  574.19836 18.0 18
  575.21313 12.0 12
  576.2027 12.0 12
  576.229 28.0 28
  576.90863 16.0 16
  579.21558 14.0 14
  591.21838 81.0 81
  591.27271 12.0 12
  592.18616 14.0 14
  606.22327 36.0 36
  606.24493 106.0 106
  606.97931 14.0 14
  607.23608 65.0 65
  608.24292 14.0 14
  609.24036 32.0 32
  621.25696 1000.0 999
  621.30438 31.0 31
//