ACCESSION: MSBNK-RIKEN-PR304881
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$SPLASH: splash10-00di-0009000000-58c6d176b73df036e9f2
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  250.05257 11.0 11
  251.03728 9.0 9
  253.09105 13.0 13
  255.06151 11.0 11
  266.04855 9.0 9
  267.05887 10.0 10
  267.07281 9.0 9
  268.07501 10.0 10
  269.0986 12.0 12
  270.12357 16.0 16
  280.09729 11.0 11
  282.08051 9.0 9
  282.09229 10.0 10
  284.12979 21.0 21
  291.05478 12.0 12
  291.08621 16.0 16
  295.06442 10.0 10
  296.09531 10.0 10
  297.07028 31.0 31
  297.08765 9.0 9
  298.06363 9.0 9
  298.077 10.0 10
  306.10333 14.0 14
  308.0939 45.0 45
  308.11868 11.0 11
  309.08127 19.0 19
  309.09659 9.0 9
  310.06332 12.0 12
  310.11392 10.0 10
  310.13141 11.0 11
  310.14554 11.0 11
  310.15506 12.0 12
  311.13901 9.0 9
  311.15332 9.0 9
  311.89151 10.0 10
  312.09158 89.0 89
  312.11624 9.0 9
  314.09543 9.0 9
  323.10977 27.0 27
  324.11798 12.0 12
  325.09784 73.0 73
  325.63629 10.0 10
  326.10596 29.0 29
  326.14417 10.0 10
  327.10886 43.0 43
  328.11566 9.0 9
  338.13977 118.0 118
  339.11835 12.0 12
  339.13412 19.0 19
  339.16235 19.0 19
  340.12119 227.0 227
  340.14377 14.0 14
  341.10837 10.0 10
  341.11911 13.0 13
  341.12994 9.0 9
  344.15656 9.0 9
  354.15237 9.0 9
  355.14194 180.0 180
  356.14572 66.0 66
  356.9046 9.0 9
  370.16641 1000.0 999
  371.16849 222.0 222
  372.17413 30.0 30
  374.17706 14.0 14
  374.29959 10.0 10
  444.18869 9.0 9
  476.18689 10.0 10
  476.20828 51.0 51
//