ACCESSION: MSBNK-RIKEN-PR308886
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: Annotation level-1

CH$NAME: Speciosine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₈H₃₁NO₆
CH$EXACT_MASS: 477.557
CH$SMILES: COC1=C(OC)C(OC)=C2C(CCC(N(C)CC3=C(O)C=CC=C3)C3=CC(=O)C(OC)=CC=C23)=C1
CH$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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.03
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 476.20786

PK$SPLASH: splash10-00di-0009000000-500d2ddbc8420eb71bbf
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  136.07944 33.0 19
  226.07246 23.0 13
  247.09752 44.0 25
  251.06355 19.0 11
  267.01624 20.0 11
  280.09766 21.0 12
  280.1109 24.0 13
  281.07715 20.0 11
  281.09888 24.0 13
  282.0369 18.0 10
  283.0571 20.0 11
  283.09662 20.0 11
  284.13303 19.0 11
  293.0741 39.0 22
  294.06989 22.0 12
  295.12015 37.0 21
  296.06769 36.0 20
  297.06485 18.0 10
  297.8793 18.0 10
  298.06448 20.0 11
  300.12296 18.0 10
  308.08728 29.0 16
  308.10361 20.0 11
  310.07632 65.0 36
  310.08585 25.0 14
  310.14664 37.0 21
  310.15836 24.0 13
  311.06717 18.0 10
  311.15643 26.0 15
  312.08221 43.0 24
  312.10428 67.0 38
  313.08841 24.0 13
  314.13269 27.0 15
  323.10803 75.0 42
  323.3894 19.0 11
  325.09891 101.0 57
  325.10861 39.0 22
  327.10385 37.0 21
  327.12836 20.0 11
  328.11096 22.0 12
  329.10934 20.0 11
  338.14151 359.0 201
  338.17465 23.0 13
  339.14719 60.0 34
  339.18216 21.0 12
  340.11801 247.0 139
  341.1113 24.0 13
  341.13144 20.0 11
  341.14209 26.0 15
  342.12335 18.0 10
  354.13821 20.0 11
  355.13968 288.0 162
  355.15918 61.0 34
  355.90656 18.0 10
  356.14514 84.0 47
  370.16467 1780.0 999
  370.20782 23.0 13
  371.16806 314.0 176
  371.18875 39.0 22
  372.17166 65.0 36
  444.17908 18.0 10
  445.17551 18.0 10
  476.18195 21.0 12
  476.19882 49.0 28
  476.22617 78.0 44
//