ACCESSION: MSBNK-RIKEN-PR310446
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: Annotation level-1

CH$NAME: Thalsimidine
CH$COMPOUND_CLASS: Lignols
CH$FORMULA: C₃₇H₃₈N₂O₇
CH$EXACT_MASS: 622.718
CH$SMILES: COC1=CC=C2CC3N(C)CCC4=C(O)C(OC)=C(OC)C(OC5=C(OC)C=C6CCN=C(CC7=CC=C(OC1=C2)C=C7)C6=C5)=C34
CH$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 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 3.96
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 623.27518

PK$SPLASH: splash10-00di-0000029000-af59fbfcf7742e435bea
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  135.0822 38.0 6
  175.66008 22.0 3
  177.076 23.0 3
  189.0481 20.0 3
  204.0649 48.0 7
  206.07701 19.0 3
  206.09741 19.0 3
  207.05836 18.0 3
  208.10257 24.0 4
  212.37506 23.0 3
  223.08482 26.0 4
  232.1208 20.0 3
  233.12666 23.0 3
  253.0827 19.0 3
  265.10345 25.0 4
  265.11984 31.0 5
  265.13742 25.0 4
  269.08682 26.0 4
  273.10812 25.0 4
  276.15491 33.0 5
  284.12305 21.0 3
  289.11432 22.0 3
  296.14813 17.0 3
  302.12872 25.0 4
  310.10977 18.0 3
  312.14139 222.0 33
  312.63623 40.0 6
  312.64825 52.0 8
  312.6604 28.0 4
  325.10657 24.0 4
  342.14185 21.0 3
  355.49707 17.0 3
  356.1608 20.0 3
  358.17978 20.0 3
  366.87534 22.0 3
  370.13913 17.0 3
  372.19687 39.0 6
  375.79828 17.0 3
  382.14398 19.0 3
  384.15121 28.0 4
  386.10791 20.0 3
  387.18427 21.0 3
  389.19296 18.0 3
  392.36743 20.0 3
  395.30695 34.0 5
  400.18301 28.0 4
  401.18524 49.0 7
  402.1749 18.0 3
  402.1994 18.0 3
  409.22122 20.0 3
  412.78268 19.0 3
  417.00995 18.0 3
  421.14264 23.0 3
  424.64041 20.0 3
  431.94965 26.0 4
  469.70493 21.0 3
  470.10675 21.0 3
  470.16153 21.0 3
  478.20456 20.0 3
  495.1687 18.0 3
  496.78101 22.0 3
  507.189 27.0 4
  513.15778 21.0 3
  513.20844 23.0 3
  516.18237 30.0 4
  517.68243 29.0 4
  519.24133 18.0 3
  532.16949 17.0 3
  533.18506 25.0 4
  534.17273 24.0 4
  534.19202 83.0 12
  544.21252 30.0 4
  546.20361 18.0 3
  548.20099 17.0 3
  548.21515 21.0 3
  549.20721 17.0 3
  550.17999 18.0 3
  551.22809 19.0 3
  552.16992 19.0 3
  556.22845 24.0 4
  559.21796 40.0 6
  560.19507 17.0 3
  560.22162 41.0 6
  561.1911 20.0 3
  561.28931 43.0 6
  562.1817 28.0 4
  562.19946 20.0 3
  563.23096 20.0 3
  564.26337 20.0 3
  566.21405 24.0 4
  573.24493 17.0 3
  575.22015 45.0 7
  576.20795 37.0 5
  576.22754 21.0 3
  577.20532 141.0 21
  577.23505 133.0 20
  578.21899 42.0 6
  579.22382 22.0 3
  579.25446 28.0 4
  580.24438 29.0 4
  591.23901 92.0 14
  591.27405 30.0 4
  592.18799 21.0 3
  592.20856 35.0 5
  592.23444 169.0 25
  592.29303 27.0 4
  592.85089 18.0 3
  593.15326 23.0 3
  593.17834 43.0 6
  593.2254 84.0 12
  594.19867 52.0 8
  594.23645 86.0 13
  595.22516 81.0 12
  596.87109 26.0 4
  607.23328 59.0 9
  607.25232 31.0 5
  608.22986 27.0 4
  608.26874 17.0 3
  609.26093 35.0 5
  610.17328 20.0 3
  622.13794 18.0 3
  623.16553 17.0 3
  623.20947 107.0 16
  623.27588 6738.0 999
//