ACCESSION: MSBNK-RIKEN-PR304976
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$SPLASH: splash10-052f-0020091000-897ab68053804936ee9b
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  174.02133 38.0 38
  189.01523 68.0 68
  190.0457 36.0 36
  191.05862 38.0 38
  204.02382 76.0 76
  204.03474 36.0 36
  204.07349 52.0 52
  205.04147 124.0 124
  205.05415 36.0 36
  207.058 86.0 86
  208.0757 46.0 46
  212.07234 54.0 54
  219.0453 56.0 56
  219.05415 86.0 86
  220.05469 317.0 317
  220.0659 271.0 271
  227.10332 68.0 68
  234.07295 36.0 36
  235.08765 145.0 145
  266.1196 36.0 36
  317.09329 48.0 48
  371.12671 40.0 40
  384.13086 46.0 46
  386.16577 151.0 151
  399.14636 76.0 76
  435.17755 36.0 36
  461.84125 52.0 52
  467.16 36.0 36
  484.17334 36.0 36
  500.16138 54.0 54
  503.16681 36.0 36
  508.1806 50.0 50
  512.15668 36.0 36
  513.59515 42.0 42
  515.17395 36.0 36
  517.16254 40.0 40
  518.19281 38.0 38
  526.1781 46.0 46
  526.19928 48.0 48
  527.16125 100.0 100
  528.1532 38.0 38
  529.17297 40.0 40
  529.18951 46.0 46
  530.17975 40.0 40
  530.21704 44.0 44
  533.17389 42.0 42
  542.19067 102.0 102
  543.19086 42.0 42
  544.1698 46.0 46
  544.19385 127.0 127
  544.22717 56.0 56
  546.20715 84.0 84
  547.20789 40.0 40
  548.16406 60.0 60
  559.17725 355.0 355
  559.19489 74.0 74
  560.16113 94.0 94
  560.19708 187.0 187
  561.20056 36.0 36
  562.22601 40.0 40
  563.18884 44.0 44
  573.21216 44.0 44
  574.21381 80.0 80
  575.21527 496.0 496
  575.24438 40.0 40
  576.20618 135.0 135
  576.23077 118.0 118
  577.21454 84.0 84
  577.25153 42.0 42
  588.21436 42.0 42
  591.21155 1000.0 999
  592.21436 185.0 185
  592.23291 187.0 187
  593.21539 40.0 40
  593.23102 54.0 54
  605.23975 46.0 46
  606.24249 406.0 406
  606.26874 50.0 50
  607.21405 40.0 40
  607.23651 48.0 48
  609.26776 38.0 38
  610.24902 38.0 38
  621.2605 74.0 74
//