ACCESSION: MSBNK-RIKEN-PR300687
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$SPLASH: splash10-000i-0000029000-23e51b644305147c467f
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  190.08397 6.0 6
  195.11006 5.0 5
  217.7184 5.0 5
  218.07845 7.0 7
  227.1138 6.0 6
  251.13892 5.0 5
  265.10831 13.0 13
  265.11993 6.0 6
  266.11511 7.0 7
  278.1113 6.0 6
  279.09268 6.0 6
  283.13348 7.0 7
  285.13477 9.0 9
  295.14233 5.0 5
  311.12454 6.0 6
  324.14011 7.0 7
  355.16217 9.0 9
  386.16641 5.0 5
  401.15976 7.0 7
  402.16351 15.0 15
  409.18164 7.0 7
  416.18542 6.0 6
  416.19818 6.0 6
  416.2211 10.0 10
  457.19232 6.0 6
  498.20102 5.0 5
  499.20438 6.0 6
  532.72614 5.0 5
  544.1756 5.0 5
  545.20642 6.0 6
  561.21423 7.0 7
  563.20245 9.0 9
  564.19513 13.0 13
  564.25208 8.0 8
  574.22382 6.0 6
  574.24323 9.0 9
  575.19934 10.0 10
  575.27533 7.0 7
  576.1698 6.0 6
  576.20776 47.0 47
  576.22601 15.0 15
  577.1925 27.0 27
  577.21906 16.0 16
  577.23755 9.0 9
  578.19519 8.0 8
  578.24561 7.0 7
  579.22119 7.0 7
  579.24078 6.0 6
  590.2254 10.0 10
  590.24359 6.0 6
  590.28278 5.0 5
  591.19244 6.0 6
  591.21906 37.0 37
  591.25812 31.0 31
  592.19885 10.0 10
  592.2218 11.0 11
  592.26489 8.0 8
  594.2345 25.0 25
  594.2713 12.0 12
  595.25305 13.0 13
  605.24078 23.0 23
  605.27136 107.0 107
  605.5376 6.0 6
  606.19696 18.0 18
  606.25391 203.0 203
  606.28729 31.0 31
  607.19476 12.0 12
  607.23828 78.0 78
  607.26306 88.0 88
  608.24756 54.0 54
  608.27484 21.0 21
  609.25964 13.0 13
  621.23993 8.0 8
  621.26843 26.0 26
  621.29358 5.0 5
  622.25769 7.0 7
  622.30365 9.0 9
  623.27887 6.0 6
  637.22003 41.0 41
  637.29443 1000.0 999
  637.41931 9.0 9
  637.45795 6.0 6
//