ACCESSION: MSBNK-RIKEN-PR304877
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$SPLASH: splash10-052f-0009000000-adbcaf88da4712f09cca
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  132.02505 15.0 15
  256.0929 23.0 23
  280.08679 16.0 16
  280.09979 49.0 49
  281.1087 43.0 43
  284.07275 15.0 15
  285.88217 14.0 14
  286.12497 14.0 14
  293.0762 14.0 14
  294.11411 17.0 17
  294.20535 15.0 15
  295.1235 19.0 19
  296.08145 15.0 15
  296.13409 17.0 17
  297.09143 31.0 31
  298.0954 15.0 15
  298.11023 14.0 14
  308.04776 18.0 18
  308.0932 46.0 46
  309.10022 26.0 26
  310.06406 33.0 33
  310.13461 16.0 16
  310.14871 17.0 17
  312.08801 343.0 343
  313.09753 15.0 15
  314.09665 23.0 23
  323.11234 93.0 93
  324.11911 59.0 59
  325.09363 36.0 36
  325.10785 30.0 30
  325.1337 17.0 17
  326.11627 17.0 17
  326.13336 37.0 37
  327.11621 147.0 147
  328.10889 50.0 50
  336.13074 18.0 18
  337.14688 17.0 17
  338.14178 57.0 57
  338.15323 17.0 17
  339.14645 15.0 15
  340.11865 1000.0 999
  341.12448 152.0 152
  342.12164 52.0 52
  353.01645 17.0 17
  355.13776 516.0 515
  356.14163 162.0 162
  356.16183 26.0 26
  370.15692 39.0 39
  370.16675 109.0 109
  371.10175 19.0 19
  371.16306 20.0 20
  371.17807 27.0 27
//