ACCESSION: MSBNK-RIKEN-PR304873
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$SPLASH: splash10-00di-0009000000-500d2ddbc8420eb71bbf
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  136.07944 19.0 19
  226.07246 13.0 13
  247.09752 25.0 25
  251.06355 11.0 11
  267.01624 11.0 11
  280.09766 12.0 12
  280.1109 13.0 13
  281.07715 11.0 11
  281.09888 13.0 13
  282.0369 10.0 10
  283.0571 11.0 11
  283.09662 11.0 11
  284.13303 11.0 11
  293.0741 22.0 22
  294.06989 12.0 12
  295.12015 21.0 21
  296.06769 20.0 20
  297.06485 10.0 10
  297.8793 10.0 10
  298.06448 11.0 11
  300.12296 10.0 10
  308.08728 16.0 16
  308.10361 11.0 11
  310.07632 37.0 37
  310.08585 14.0 14
  310.14664 21.0 21
  310.15836 13.0 13
  311.06717 10.0 10
  311.15643 15.0 15
  312.08221 24.0 24
  312.10428 38.0 38
  313.08841 13.0 13
  314.13269 15.0 15
  323.10803 42.0 42
  323.3894 11.0 11
  325.09891 57.0 57
  325.10861 22.0 22
  327.10385 21.0 21
  327.12836 11.0 11
  328.11096 12.0 12
  329.10934 11.0 11
  338.14151 202.0 202
  338.17465 13.0 13
  339.14719 34.0 34
  339.18216 12.0 12
  340.11801 139.0 139
  341.1113 13.0 13
  341.13144 11.0 11
  341.14209 15.0 15
  342.12335 10.0 10
  354.13821 11.0 11
  355.13968 162.0 162
  355.15918 34.0 34
  355.90656 10.0 10
  356.14514 47.0 47
  370.16467 1000.0 999
  370.20782 13.0 13
  371.16806 176.0 176
  371.18875 22.0 22
  372.17166 37.0 37
  444.17908 10.0 10
  445.17551 10.0 10
  476.18195 12.0 12
  476.19882 28.0 28
  476.22617 44.0 44
//