ACCESSION: MSBNK-RIKEN-PR304968
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$SPLASH: splash10-0096-0031091000-b23005c90ec50e365ace
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  172.04024 85.0 85
  191.02452 90.0 90
  204.03494 135.0 135
  207.04141 81.0 81
  207.05418 90.0 90
  217.57735 94.0 94
  219.05417 399.0 399
  220.0583 448.0 448
  221.05644 85.0 85
  221.06836 179.0 179
  234.0742 81.0 81
  235.10352 112.0 112
  237.0872 206.0 206
  318.08908 90.0 90
  358.16324 81.0 81
  371.15924 81.0 81
  372.15448 112.0 112
  385.12335 103.0 103
  385.39185 135.0 135
  386.18872 112.0 112
  441.19135 90.0 90
  475.16287 85.0 85
  515.20703 90.0 90
  517.79779 90.0 90
  525.19238 206.0 206
  526.13715 99.0 99
  526.17279 197.0 197
  527.18774 278.0 278
  529.16949 85.0 85
  530.19708 85.0 85
  543.17517 112.0 112
  544.18774 81.0 81
  545.20197 202.0 202
  545.2171 112.0 112
  559.19318 90.0 90
  559.22601 179.0 179
  561.19153 170.0 170
  562.17261 94.0 94
  562.21082 90.0 90
  574.19104 121.0 121
  574.21564 179.0 179
  575.20111 381.0 381
  575.24799 99.0 99
  576.2149 314.0 314
  576.2337 135.0 135
  576.80157 148.0 148
  577.2348 211.0 211
  589.99231 99.0 99
  591.21228 1000.0 999
  592.2052 395.0 395
  592.23096 103.0 103
  592.25098 103.0 103
  606.22919 108.0 108
  606.25385 90.0 90
  608.24548 94.0 94
  621.25446 390.0 390
//