ACCESSION: MSBNK-RIKEN-PR300707
RECORD_TITLE: Thalsimine; 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$NAME: Thalsimine
CH$COMPOUND_CLASS: Tannins
CH$FORMULA: C₃₈H₄₀N₂O₇
CH$EXACT_MASS: 636.745
CH$SMILES: COC1=C2OC3=CC=C(CC4=NCCC5=CC(OC)=C(OC6=C(OC)C(OC)=C(OC)C7=C6[C@H](CC(C=C1)=C2)N(C)CC7)C=C45)C=C3
CH$IUPAC: InChI=1S/C38H40N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m0/s1
CH$LINK: INCHIKEY YWNUNVSMOKMJMG-LJAQVGFWSA-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.254667
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 637.2908281

PK$SPLASH: splash10-000i-0000029000-6d7c66f27d1cd2044ef1
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  233.07793 6.0 6
  236.09074 9.0 9
  236.67233 6.0 6
  249.13271 5.0 5
  265.1011 14.0 14
  265.116 9.0 9
  280.13647 7.0 7
  347.50818 6.0 6
  367.15723 9.0 9
  384.168 9.0 9
  387.17532 5.0 5
  387.19724 8.0 8
  399.10321 5.0 5
  400.2037 6.0 6
  401.15424 8.0 8
  401.20895 6.0 6
  402.15372 10.0 10
  402.21649 5.0 5
  416.19492 8.0 8
  416.21738 9.0 9
  417.18359 7.0 7
  417.21735 5.0 5
  429.14594 6.0 6
  443.18414 5.0 5
  521.16492 7.0 7
  528.14996 6.0 6
  540.18597 6.0 6
  543.68042 7.0 7
  549.21741 8.0 8
  549.26477 9.0 9
  561.22748 6.0 6
  562.23853 6.0 6
  563.19708 9.0 9
  564.08997 7.0 7
  572.21436 6.0 6
  573.24023 5.0 5
  574.2052 8.0 8
  575.2157 7.0 7
  575.25903 9.0 9
  576.1676 7.0 7
  576.21063 78.0 78
  576.25452 8.0 8
  577.20178 49.0 49
  579.25598 9.0 9
  579.92401 7.0 7
  590.22107 17.0 17
  591.20538 17.0 17
  591.24756 51.0 51
  592.21277 13.0 13
  592.25482 27.0 27
  593.23297 7.0 7
  594.24274 20.0 20
  595.24408 9.0 9
  596.23218 5.0 5
  605.2019 8.0 8
  605.25311 63.0 63
  605.28571 21.0 21
  606.2099 14.0 14
  606.2536 177.0 177
  607.18701 6.0 6
  607.2345 75.0 75
  607.26245 111.0 111
  607.46149 11.0 11
  608.20715 16.0 16
  608.24261 28.0 28
  608.26373 26.0 26
  609.06091 5.0 5
  609.24701 8.0 8
  621.25214 15.0 15
  622.25793 13.0 13
  622.28241 13.0 13
  623.27081 11.0 11
  637.18378 9.0 9
  637.21851 19.0 19
  637.29285 1000.0 999
//