ACCESSION: MSBNK-RIKEN-PR310411
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: Annotation level-1

CH$NAME: Thalsimine
CH$COMPOUND_CLASS: Tannins
CH$FORMULA: C₃₈H₄₀N₂O₇
CH$EXACT_MASS: 636.745
CH$SMILES: COC1=CC=C2CC3N(C)CCC4=C3C(OC3=CC5=C(CCN=C5CC5=CC=C(OC1=C2)C=C5)C=C3OC)=C(OC)C(OC)=C4OC
CH$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
CH$LINK: INCHIKEY YWNUNVSMOKMJMG-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 4.25
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 637.29083

PK$SPLASH: splash10-000i-0000019000-d6ad41ebc53536c80a94
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
  105.19981 28.0 4
  177.37582 24.0 3
  188.07127 42.0 6
  203.07686 17.0 2
  204.09575 22.0 3
  206.10132 25.0 4
  210.06708 19.0 3
  213.08809 20.0 3
  218.09891 18.0 3
  220.06895 29.0 4
  221.07913 29.0 4
  221.09256 17.0 2
  222.86461 21.0 3
  225.07645 32.0 4
  247.1035 18.0 3
  252.11433 18.0 3
  252.1265 24.0 3
  264.10501 22.0 3
  264.11313 25.0 4
  265.11969 87.0 12
  266.10529 18.0 3
  266.12418 22.0 3
  267.17001 17.0 2
  275.77078 27.0 4
  279.11081 22.0 3
  281.11337 30.0 4
  281.12265 20.0 3
  297.31839 17.0 2
  309.11176 23.0 3
  314.04401 20.0 3
  323.11969 24.0 3
  323.15756 52.0 7
  324.12289 20.0 3
  326.13385 21.0 3
  342.15948 21.0 3
  354.16132 42.0 6
  358.16623 20.0 3
  367.11121 19.0 3
  368.17041 40.0 6
  368.57129 30.0 4
  370.11685 24.0 3
  370.15765 75.0 11
  382.05832 25.0 4
  386.16534 24.0 3
  387.14371 30.0 4
  388.14136 18.0 3
  388.1752 26.0 4
  388.18921 53.0 7
  394.55246 20.0 3
  401.15436 42.0 6
  402.17679 57.0 8
  407.17435 31.0 4
  408.64136 19.0 3
  411.20142 26.0 4
  413.3735 27.0 4
  414.12793 22.0 3
  414.17795 33.0 5
  416.17474 23.0 3
  416.19946 97.0 14
  420.18387 17.0 2
  426.50592 37.0 5
  431.24887 40.0 6
  439.13867 18.0 3
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  453.28436 31.0 4
  455.19006 22.0 3
  462.21606 21.0 3
  497.44522 18.0 3
  515.22571 22.0 3
  516.19202 21.0 3
  518.18384 19.0 3
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  520.20593 18.0 3
  534.18713 20.0 3
  537.19672 35.0 5
  544.2063 18.0 3
  545.16992 21.0 3
  545.18408 23.0 3
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  547.19226 23.0 3
  548.15375 18.0 3
  548.17926 27.0 4
  549.21283 21.0 3
  550.16431 17.0 2
  550.24268 65.0 9
  556.24341 20.0 3
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  558.1911 29.0 4
  559.21497 25.0 4
  562.2193 39.0 5
  564.19531 19.0 3
  572.17487 19.0 3
  573.23029 24.0 3
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  575.25287 17.0 2
  576.19336 72.0 10
  576.20776 123.0 17
  577.18469 33.0 5
  577.20703 97.0 14
  577.22919 39.0 5
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  578.23584 37.0 5
  578.26459 48.0 7
  579.20129 47.0 7
  581.24158 24.0 3
  589.23889 55.0 8
  589.26086 24.0 3
  590.25256 27.0 4
  590.34863 21.0 3
  591.19196 22.0 3
  591.23706 84.0 12
  591.26385 21.0 3
  592.245 73.0 10
  593.42694 18.0 3
  593.62469 17.0 2
  594.27795 37.0 5
  595.24597 20.0 3
  595.26086 21.0 3
  596.25031 20.0 3
  596.61469 17.0 2
  605.11792 21.0 3
  605.20758 20.0 3
  605.22968 24.0 3
  605.25909 217.0 30
  605.39673 18.0 3
  606.17206 39.0 5
  606.25781 340.0 48
  606.29065 28.0 4
  607.13147 17.0 2
  607.20599 21.0 3
  607.23071 231.0 32
  607.26886 260.0 36
  608.21198 18.0 3
  608.24323 86.0 12
  608.27026 64.0 9
  609.23352 58.0 8
  609.25488 35.0 5
  615.85602 27.0 4
  621.18201 30.0 4
  621.22394 24.0 3
  621.26105 145.0 20
  621.93298 25.0 4
  622.25543 49.0 7
  624.05768 17.0 2
  629.30304 27.0 4
  637.09906 35.0 5
  637.1322 30.0 4
  637.19666 31.0 4
  637.22992 156.0 22
  637.29358 7123.0 999
  637.34668 20.0 3
//