ACCESSION: MSBNK-RIKEN-PR304986
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$SPLASH: splash10-0a4l-0891560000-cd9e863ad0902b68b866
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  66.78394 71.0 71
  92.04837 75.0 75
  117.01651 97.0 97
  118.02374 67.0 67
  122.02987 71.0 71
  143.04146 120.0 120
  146.07143 75.0 75
  149.04901 105.0 105
  161.04752 67.0 67
  162.02141 184.0 184
  172.04039 139.0 139
  174.02124 333.0 333
  176.03052 146.0 146
  188.02902 67.0 67
  189.00121 202.0 202
  189.00818 90.0 90
  190.01695 727.0 726
  190.02228 247.0 247
  191.02306 82.0 82
  191.0316 67.0 67
  191.05284 90.0 90
  192.02519 213.0 213
  192.03812 75.0 75
  192.04922 82.0 82
  193.07741 67.0 67
  204.02792 783.0 782
  205.03163 599.0 598
  205.03975 1000.0 999
  206.0452 172.0 172
  207.06293 90.0 90
  210.07068 67.0 67
  220.06317 191.0 191
  221.07167 169.0 169
  236.10077 82.0 82
  260.06216 82.0 82
  267.33679 67.0 67
  279.15005 94.0 94
  287.04413 75.0 75
  287.06479 90.0 90
  289.08823 101.0 101
  294.03799 82.0 82
  313.07935 79.0 79
  356.12503 150.0 150
  366.11505 67.0 67
  366.15955 67.0 67
  369.09207 82.0 82
  378.5676 71.0 71
  381.11774 67.0 67
  389.09332 71.0 71
  389.14178 75.0 75
  396.12119 75.0 75
  409.14456 67.0 67
  416.13177 75.0 75
  419.03656 75.0 75
  419.09711 71.0 71
  423.11057 79.0 79
  424.10977 67.0 67
  424.16763 82.0 82
  431.15918 187.0 187
  438.1601 75.0 75
  446.16077 127.0 127
  447.1532 67.0 67
  449.20322 105.0 105
  453.14764 94.0 94
  459.15799 120.0 120
  459.17834 82.0 82
  464.1452 281.0 281
  471.17538 67.0 67
  473.15424 67.0 67
  485.19174 82.0 82
  487.17877 75.0 75
  490.17868 75.0 75
  494.14334 82.0 82
  497.39651 79.0 79
  499.14642 169.0 169
  501.12512 75.0 75
  501.14377 82.0 82
  502.11411 75.0 75
  502.19302 101.0 101
  503.11368 79.0 79
  510.11502 67.0 67
  512.14441 71.0 71
  512.24628 90.0 90
  513.1601 75.0 75
  514.15143 150.0 150
  515.16022 67.0 67
  517.14429 71.0 71
  517.1908 71.0 71
  518.18036 67.0 67
  519.17719 86.0 86
  528.16736 71.0 71
  529.12238 86.0 86
  529.15405 90.0 90
  529.16931 273.0 273
  531.19293 180.0 180
  541.18439 67.0 67
  543.1192 71.0 71
  543.20758 75.0 75
  544.15234 67.0 67
  545.19916 79.0 79
  557.15253 75.0 75
  558.16345 79.0 79
  560.20526 105.0 105
  561.16718 75.0 75
  563.16748 67.0 67
  576.21661 94.0 94
  591.19672 75.0 75
//