ACCESSION: MSBNK-RIKEN-PR300697
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$SPLASH: splash10-000i-0000019000-bafbaa2b3f5e76a72bbb
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  205.08261 5.0 5
  252.12192 5.0 5
  265.1149 17.0 17
  326.13174 5.0 5
  384.04807 6.0 6
  386.18088 6.0 6
  402.16257 7.0 7
  533.20526 5.0 5
  545.17676 5.0 5
  559.21185 5.0 5
  564.19574 7.0 7
  575.22375 28.0 28
  576.19464 44.0 44
  577.19916 29.0 29
  580.26288 7.0 7
  590.21033 16.0 16
  590.2453 5.0 5
  591.23059 23.0 23
  591.25482 13.0 13
  592.20825 6.0 6
  592.25085 15.0 15
  594.25452 6.0 6
  595.24866 8.0 8
  605.26923 22.0 22
  606.22528 13.0 13
  606.25977 35.0 35
  607.19879 6.0 6
  607.23383 15.0 15
  607.25427 48.0 48
  608.23871 16.0 16
  608.25574 22.0 22
  609.24316 6.0 6
  621.25598 11.0 11
  621.28217 5.0 5
  636.30475 5.0 5
  637.18951 16.0 16
  637.21716 12.0 12
  637.29041 1000.0 999
//