ACCESSION: MSBNK-RIKEN-PR300863
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 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 5.032233
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 478.2224142

PK$SPLASH: splash10-00fr-0029300000-5db2556292524b58f891
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  72.04688 11.0 11
  136.07744 16.0 16
  237.09341 6.0 6
  241.08545 10.0 10
  241.09679 8.0 8
  242.09053 14.0 14
  251.07172 6.0 6
  252.11865 9.0 9
  255.10185 10.0 10
  256.09985 5.0 5
  256.11224 24.0 24
  257.11212 9.0 9
  263.07339 5.0 5
  266.09207 7.0 7
  267.09872 22.0 22
  268.1073 14.0 14
  269.11972 5.0 5
  270.12296 6.0 6
  272.10049 5.0 5
  278.09741 18.0 18
  278.1207 8.0 8
  279.10416 13.0 13
  279.12411 11.0 11
  280.11102 13.0 13
  280.13037 5.0 5
  281.12363 8.0 8
  282.10934 11.0 11
  282.11969 23.0 23
  282.13327 13.0 13
  283.10126 16.0 16
  284.10278 5.0 5
  284.11237 6.0 6
  285.11151 17.0 17
  286.10986 7.0 7
  287.08417 6.0 6
  287.1217 7.0 7
  287.13174 10.0 10
  294.09158 9.0 9
  294.1134 19.0 19
  295.09732 29.0 29
  296.08887 5.0 5
  296.13345 16.0 16
  297.11472 7.0 7
  297.13196 8.0 8
  298.12109 17.0 17
  299.12503 12.0 12
  300.10095 9.0 9
  301.13962 9.0 9
  306.11169 5.0 5
  308.10114 5.0 5
  308.13052 17.0 17
  309.11005 14.0 14
  309.13715 27.0 27
  310.12097 123.0 123
  311.09393 26.0 26
  311.12369 42.0 42
  312.09689 10.0 10
  312.12497 9.0 9
  312.15695 45.0 45
  313.14096 13.0 13
  313.15997 10.0 10
  314.14609 6.0 6
  315.12268 45.0 45
  316.13113 11.0 11
  323.14783 6.0 6
  324.12219 15.0 15
  324.13638 5.0 5
  325.13254 25.0 25
  326.1062 14.0 14
  326.12009 21.0 21
  326.13876 8.0 8
  327.12509 6.0 6
  329.1308 8.0 8
  340.15591 95.0 95
  341.14294 65.0 65
  341.15842 25.0 25
  342.1398 38.0 38
  343.14642 19.0 19
  343.16068 8.0 8
  344.14899 19.0 19
  357.15372 16.0 16
  372.13528 7.0 7
  372.18146 1000.0 999
  372.23776 17.0 17
  373.18417 247.0 247
  374.17386 13.0 13
  374.19061 35.0 35
  478.14893 5.0 5
  478.22229 699.0 698
  478.28406 12.0 12
//