ACCESSION: MSBNK-RIKEN-PR304984
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$SPLASH: splash10-002f-0010091000-e91e4476c3b6fb1cbf5c
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  146.02444 88.0 88
  176.01212 53.0 53
  204.02081 45.0 45
  205.04613 108.0 108
  206.04604 60.0 60
  206.82428 55.0 55
  219.05115 63.0 63
  219.06068 48.0 48
  220.06268 692.0 691
  221.06609 50.0 50
  236.10854 50.0 50
  315.12625 65.0 65
  318.10593 65.0 65
  328.77899 53.0 53
  341.13077 45.0 45
  341.66708 58.0 58
  347.44754 45.0 45
  371.1564 113.0 113
  386.17719 100.0 100
  402.17435 70.0 70
  403.16028 45.0 45
  439.93436 50.0 50
  488.15671 45.0 45
  500.16409 123.0 123
  511.12961 50.0 50
  511.16129 118.0 118
  511.18359 45.0 45
  512.14801 50.0 50
  516.19305 53.0 53
  525.19983 45.0 45
  527.1886 90.0 90
  528.18726 68.0 68
  529.17975 48.0 48
  530.16357 58.0 58
  543.18555 115.0 115
  544.19104 103.0 103
  544.20667 271.0 271
  545.20459 50.0 50
  546.1983 68.0 68
  547.18024 45.0 45
  547.21185 105.0 105
  548.21454 68.0 68
  557.20526 103.0 103
  559.17957 63.0 63
  559.19818 155.0 155
  560.15369 48.0 48
  560.18488 318.0 318
  560.20648 190.0 190
  561.17175 50.0 50
  561.2016 253.0 253
  562.20496 58.0 58
  563.18311 53.0 53
  574.21234 100.0 100
  575.21411 674.0 673
  576.18848 45.0 45
  576.21527 351.0 351
  577.15161 48.0 48
  577.18634 100.0 100
  578.21857 58.0 58
  580.95825 53.0 53
  591.20715 1000.0 999
  592.2135 321.0 321
  593.22076 100.0 100
  598.87524 45.0 45
  606.21008 95.0 95
  606.24225 439.0 439
  607.26239 60.0 60
  608.21674 50.0 50
  608.23999 103.0 103
  621.26526 60.0 60
//