ACCESSION: MSBNK-RIKEN-PR304885
RECORD_TITLE: Speciosine; 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$NAME: Speciosine
CH$COMPOUND_CLASS: Tropones
CH$FORMULA: C₂₈H₃₁NO₆
CH$EXACT_MASS: 477.557
CH$SMILES: COC1=C(OC)C(OC)=C2C(CCC(N(C)CC3=CC=CC=C3O)C3=CC(=O)C(OC)=CC=C23)=C1
CH$IUPAC: InChI=1S/C28H31NO6/c1-29(16-18-8-6-7-9-22(18)30)21-12-10-17-14-25(33-3)27(34-4)28(35-5)26(17)19-11-13-24(32-2)23(31)15-20(19)21/h6-9,11,13-15,21,30H,10,12,16H2,1-5H3
CH$LINK: INCHIKEY SOFSXTKPGSIDCI-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 5.034633
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 476.20786124783

PK$SPLASH: splash10-052f-0019000000-087162b3a431efa87e11
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  108.01902 25.0 25
  109.0257 21.0 21
  142.06317 21.0 21
  217.05859 17.0 17
  220.10416 23.0 23
  220.11815 18.0 18
  225.05968 23.0 23
  230.9919 19.0 19
  231.0887 20.0 20
  240.08061 22.0 22
  253.05664 26.0 26
  265.04889 19.0 19
  270.04608 17.0 17
  277.06799 20.0 20
  278.0712 23.0 23
  280.09616 33.0 33
  280.59268 19.0 19
  281.1058 21.0 21
  284.12753 22.0 22
  293.06824 18.0 18
  294.08954 17.0 17
  295.10565 18.0 18
  295.12399 36.0 36
  296.11633 27.0 27
  297.07614 21.0 21
  297.1113 46.0 46
  308.08868 19.0 19
  308.09863 19.0 19
  308.11157 17.0 17
  310.1416 19.0 19
  311.09039 21.0 21
  312.08716 218.0 218
  312.12326 100.0 100
  313.08817 32.0 32
  313.12103 18.0 18
  314.09714 41.0 41
  314.14136 19.0 19
  316.8772 20.0 20
  322.12268 37.0 37
  323.11252 143.0 143
  324.11569 42.0 42
  325.09027 95.0 95
  325.11252 89.0 89
  325.17426 20.0 20
  326.103 43.0 43
  326.14224 36.0 36
  327.10834 62.0 62
  328.11417 71.0 71
  338.14014 35.0 35
  338.15469 19.0 19
  339.13126 20.0 20
  340.11688 1000.0 999
  341.1235 264.0 264
  342.10645 19.0 19
  342.11984 22.0 22
  342.15457 24.0 24
  342.16696 18.0 18
  354.15213 20.0 20
  355.14151 600.0 599
  355.16196 58.0 58
  355.41016 19.0 19
  356.13284 17.0 17
  356.14905 130.0 130
  357.14606 47.0 47
  357.16943 19.0 19
  370.15518 56.0 56
  370.16858 135.0 135
  371.16748 17.0 17
  371.18423 22.0 22
  372.17352 18.0 18
  410.83038 20.0 20
  414.13116 19.0 19
//