ACCESSION: MSBNK-RIKEN-PR308747
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 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.95
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 621.26063

PK$SPLASH: splash10-00di-0010069000-63002885714e9b538221
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  177.02567 20.0 20
  180.04573 30.0 29
  189.03635 36.0 35
  189.04559 24.0 23
  204.03149 25.0 24
  205.03587 37.0 36
  207.0634 19.0 19
  219.05664 18.0 18
  220.05049 28.0 27
  220.06496 22.0 21
  267.11374 20.0 20
  300.09052 23.0 22
  342.13297 18.0 18
  355.1564 20.0 20
  356.13437 21.0 21
  371.15472 18.0 18
  419.03641 19.0 19
  442.64719 25.0 24
  503.22949 27.0 26
  511.17767 19.0 19
  514.16473 25.0 24
  528.16931 29.0 28
  541.19006 43.0 42
  542.20056 20.0 20
  543.18182 18.0 18
  544.1792 33.0 32
  545.18964 22.0 21
  545.21387 23.0 22
  557.19604 21.0 21
  557.22076 21.0 21
  557.37213 27.0 26
  559.17938 47.0 46
  561.15015 28.0 27
  574.22968 27.0 26
  575.20459 38.0 37
  575.22131 129.0 126
  576.18939 21.0 21
  576.22772 18.0 18
  577.19983 42.0 41
  589.24329 20.0 20
  591.19635 63.0 62
  591.22418 89.0 87
  591.26184 24.0 23
  592.21844 25.0 24
  592.24158 18.0 18
  605.29846 25.0 24
  606.20831 20.0 20
  606.24731 53.0 52
  607.20966 18.0 18
  607.23846 20.0 20
  608.23328 33.0 32
  621.2608 1023.0 999
  621.2948 55.0 54
//