ACCESSION: MSBNK-RIKEN-PR304980
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$SPLASH: splash10-00di-0010039000-4da107b58672d6a2ee9e
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  136.0575 12.0 12
  169.03387 13.0 13
  176.02953 12.0 12
  204.02586 13.0 13
  204.03465 18.0 18
  205.04305 22.0 22
  219.04919 13.0 13
  220.05991 37.0 37
  221.06525 24.0 24
  222.06758 12.0 12
  222.08385 16.0 16
  235.08731 17.0 17
  236.08363 14.0 14
  371.16925 12.0 12
  458.12869 23.0 23
  473.1395 13.0 13
  474.18265 13.0 13
  487.14749 12.0 12
  488.19525 17.0 17
  516.16187 13.0 13
  528.19122 13.0 13
  543.19781 13.0 13
  544.21283 23.0 23
  544.23151 16.0 16
  546.19598 13.0 13
  559.19476 24.0 24
  560.18951 26.0 26
  561.17596 14.0 14
  563.20569 19.0 19
  564.20874 17.0 17
  566.06946 13.0 13
  574.22107 56.0 56
  575.22754 45.0 45
  576.21985 13.0 13
  576.26984 18.0 18
  578.17102 26.0 26
  589.25085 18.0 18
  590.22626 13.0 13
  590.25293 17.0 17
  591.22302 88.0 88
  592.20685 39.0 39
  593.25836 16.0 16
  606.23596 75.0 75
  606.25519 78.0 78
  606.28821 15.0 15
  607.24567 75.0 75
  608.25757 12.0 12
  609.0849 13.0 13
  615.16364 17.0 17
  621.26239 1000.0 999
  621.31018 12.0 12
//