ACCESSION: MSBNK-RIKEN-PR304879
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$SPLASH: splash10-01q9-0093000000-dff38644f3470e022bbc
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  180.05632 74.0 74
  186.88954 57.0 57
  194.05881 54.0 54
  206.4194 80.0 80
  209.09158 68.0 68
  210.03127 71.0 71
  211.045 108.0 108
  225.05559 123.0 123
  227.03687 60.0 60
  228.05629 57.0 57
  232.07654 57.0 57
  238.02011 83.0 83
  242.10257 66.0 66
  248.04228 60.0 60
  250.05199 71.0 71
  250.06812 54.0 54
  251.05925 171.0 171
  252.05116 51.0 51
  252.06427 128.0 128
  254.04305 51.0 51
  254.08844 504.0 503
  264.07053 54.0 54
  265.07117 145.0 145
  265.086 134.0 134
  266.04501 66.0 66
  266.07147 54.0 54
  266.08221 162.0 162
  267.0545 174.0 174
  267.0715 83.0 83
  268.05325 177.0 177
  269.06531 140.0 140
  269.10406 254.0 254
  270.10226 80.0 80
  270.12656 111.0 111
  277.07672 63.0 63
  279.09503 77.0 77
  280.03101 68.0 68
  280.09402 74.0 74
  281.0206 68.0 68
  282.02881 177.0 177
  282.04773 399.0 399
  282.07321 490.0 490
  282.08426 248.0 248
  283.04626 177.0 177
  283.08487 66.0 66
  284.12885 51.0 51
  292.05652 57.0 57
  293.03384 71.0 71
  293.05841 131.0 131
  293.07611 77.0 77
  294.06567 140.0 140
  295.03958 54.0 54
  295.06064 151.0 151
  295.07584 51.0 51
  295.08966 111.0 111
  296.05493 111.0 111
  296.09006 51.0 51
  296.10303 54.0 54
  297.05539 202.0 202
  297.07623 114.0 114
  297.0874 71.0 71
  298.07071 77.0 77
  299.06787 57.0 57
  306.0976 60.0 60
  308.09329 54.0 54
  309.07654 60.0 60
  310.07263 1000.0 999
  310.93301 100.0 100
  311.07956 131.0 131
  311.11252 51.0 51
  312.07343 117.0 117
  312.0885 131.0 131
  313.1109 63.0 63
  325.09354 245.0 245
  325.10965 77.0 77
  326.09149 68.0 68
  326.10675 51.0 51
  338.0997 63.0 63
  340.11676 234.0 234
  340.13028 83.0 83
  384.07669 51.0 51
//