ACCESSION: MSBNK-RIKEN-PR304978
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: registered in RIKEN PlaSMA

CH$NAME: Thalsimidine
CH$COMPOUND_CLASS: Lignans, neolignans and related compounds
CH$FORMULA: C₃₇H₃₈N₂O₇
CH$EXACT_MASS: 622.718
CH$SMILES: COC1=C2OC3=CC=C(CC4=NCCC5=CC(OC)=C(OC6=C(OC)C(OC)=C(O)C7=C6C(CC(C=C1)=C2)N(C)CC7)C=C45)C=C3
CH$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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.947033
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 621.26062514783

PK$SPLASH: splash10-0a4i-0693270000-76e82173f088fd6f575a
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  121.05463 55.0 55
  123.03986 47.0 47
  131.03793 68.0 68
  142.7108 50.0 50
  145.02777 55.0 55
  149.04649 55.0 55
  160.0434 113.0 113
  161.01059 52.0 52
  162.01657 115.0 115
  172.04501 65.0 65
  174.02055 113.0 113
  174.05806 97.0 97
  175.99637 71.0 71
  176.0162 183.0 183
  177.01044 52.0 52
  178.03693 55.0 55
  179.02216 58.0 58
  181.03001 76.0 76
  188.03426 52.0 52
  190.01352 120.0 120
  191.02095 105.0 105
  191.03514 50.0 50
  192.0378 47.0 47
  193.019 58.0 58
  204.03419 280.0 280
  205.03909 1000.0 999
  206.03711 107.0 107
  206.0502 94.0 94
  207.04976 204.0 204
  207.05832 60.0 60
  208.05737 47.0 47
  220.05748 81.0 81
  220.06595 105.0 105
  221.06401 160.0 160
  235.10464 52.0 52
  265.33456 60.0 60
  276.08914 47.0 47
  286.08295 63.0 63
  289.08273 52.0 52
  340.09338 47.0 47
  353.13354 50.0 50
  354.11316 47.0 47
  356.12759 52.0 52
  357.13968 47.0 47
  358.09338 65.0 65
  372.1228 86.0 86
  372.16089 47.0 47
  376.08228 60.0 60
  386.10165 47.0 47
  386.1394 126.0 126
  386.15393 58.0 58
  387.15482 217.0 217
  409.14291 63.0 63
  433.16321 47.0 47
  439.11298 94.0 94
  444.1655 73.0 73
  455.14606 71.0 71
  472.16544 52.0 52
  473.14264 65.0 65
  488.19833 52.0 52
  489.16388 73.0 73
  491.15781 52.0 52
  497.15469 50.0 50
  500.10141 60.0 60
  501.24304 52.0 52
  502.1362 58.0 58
  505.1528 47.0 47
  511.11746 55.0 55
  512.13446 120.0 120
  513.1319 110.0 110
  513.1687 86.0 86
  513.44415 52.0 52
  515.13416 47.0 47
  517.17065 86.0 86
  526.16467 63.0 63
  527.17975 47.0 47
  528.185 183.0 183
  529.16339 94.0 94
  529.28522 52.0 52
  530.16809 47.0 47
  530.18579 65.0 65
  531.16284 63.0 63
  531.19592 113.0 113
  533.19568 55.0 55
  541.1275 50.0 50
  544.16254 97.0 97
  545.17432 128.0 128
  547.16278 63.0 63
  575.17712 60.0 60
  576.23279 47.0 47
  591.19781 47.0 47
  591.21277 71.0 71
//