ACCESSION: MSBNK-RIKEN-PR300832
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$SPLASH: splash10-00fr-0019300000-2704e0c9983932526c23
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  72.0474 6.0 6
  136.0764 13.0 13
  181.08879 10.0 10
  235.07454 6.0 6
  241.09178 5.0 5
  249.09454 5.0 5
  250.10284 5.0 5
  251.1107 5.0 5
  256.10886 17.0 17
  264.09973 6.0 6
  265.09818 5.0 5
  266.09705 7.0 7
  267.10553 10.0 10
  268.11099 5.0 5
  272.10065 11.0 11
  272.11356 6.0 6
  278.1004 16.0 16
  278.1188 5.0 5
  279.10507 12.0 12
  279.1214 15.0 15
  280.11038 7.0 7
  281.12128 8.0 8
  282.10547 6.0 6
  282.11755 23.0 23
  283.09305 8.0 8
  283.10559 6.0 6
  284.10367 14.0 14
  285.10608 7.0 7
  285.11606 12.0 12
  286.11411 5.0 5
  287.12097 8.0 8
  287.133 8.0 8
  294.0845 7.0 7
  294.09708 5.0 5
  295.08926 12.0 12
  295.1012 19.0 19
  295.11615 6.0 6
  296.09479 8.0 8
  296.10538 6.0 6
  296.11603 7.0 7
  296.13156 5.0 5
  297.11496 6.0 6
  297.12717 6.0 6
  298.108 7.0 7
  298.12766 6.0 6
  299.11948 6.0 6
  299.13791 6.0 6
  300.09802 9.0 9
  301.14835 12.0 12
  308.12698 21.0 21
  309.11456 23.0 23
  309.13559 19.0 19
  309.14914 5.0 5
  310.1199 115.0 115
  311.08658 14.0 14
  311.10699 23.0 23
  311.12762 37.0 37
  312.10358 8.0 8
  312.12881 8.0 8
  312.14325 13.0 13
  312.15839 29.0 29
  313.13138 8.0 8
  313.15176 18.0 18
  315.12045 27.0 27
  315.13623 11.0 11
  316.13104 10.0 10
  324.12045 16.0 16
  325.11401 8.0 8
  325.13452 21.0 21
  326.11389 26.0 26
  326.12601 24.0 24
  327.11496 8.0 8
  327.13904 7.0 7
  340.15509 96.0 96
  341.13019 18.0 18
  341.15048 59.0 59
  342.13837 37.0 37
  343.15469 19.0 19
  344.14838 25.0 25
  354.17184 7.0 7
  357.15878 10.0 10
  372.11606 5.0 5
  372.18155 1000.0 999
  372.23795 17.0 17
  373.18445 234.0 234
  374.19022 28.0 28
  478.21524 306.0 306
  478.2319 389.0 389
  478.2977 9.0 9
//