ACCESSION: MSBNK-RIKEN-PR304964
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$SPLASH: splash10-00di-0010069000-3356d4f03a27125dd7bb
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  177.02567 20.0 20
  180.04573 29.0 29
  189.03635 35.0 35
  189.04559 23.0 23
  204.03149 24.0 24
  205.03587 36.0 36
  207.0634 19.0 19
  219.05664 18.0 18
  220.05049 27.0 27
  220.06496 22.0 22
  267.11374 20.0 20
  300.09052 22.0 22
  342.13297 18.0 18
  355.1564 20.0 20
  356.13437 21.0 21
  371.15472 18.0 18
  419.03641 19.0 19
  442.64719 24.0 24
  503.22949 26.0 26
  511.17767 19.0 19
  514.16473 24.0 24
  528.16931 28.0 28
  541.19006 42.0 42
  542.20056 20.0 20
  543.18182 18.0 18
  544.1792 32.0 32
  545.18964 22.0 22
  545.21387 22.0 22
  557.19604 21.0 21
  557.22076 21.0 21
  557.37213 26.0 26
  559.17938 46.0 46
  561.15015 27.0 27
  574.22968 26.0 26
  575.20459 37.0 37
  575.22131 126.0 126
  576.18939 21.0 21
  576.22772 18.0 18
  577.19983 41.0 41
  589.24329 20.0 20
  591.19635 62.0 62
  591.22418 87.0 87
  591.26184 23.0 23
  592.21844 24.0 24
  592.24158 18.0 18
  605.29846 24.0 24
  606.20831 20.0 20
  606.24731 52.0 52
  607.20966 18.0 18
  607.23846 20.0 20
  608.23328 32.0 32
  621.2608 1000.0 999
  621.2948 54.0 54
//