ACCESSION: MSBNK-RIKEN-PR304893
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$SPLASH: splash10-0006-0019000000-6619035b32da6fd1103a
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  109.02965 19.0 19
  146.50525 17.0 17
  248.10185 25.0 25
  256.0509 32.0 32
  264.06329 32.0 32
  265.0636 22.0 22
  266.0838 38.0 38
  277.05188 21.0 21
  277.11273 19.0 19
  280.09308 82.0 82
  281.09113 52.0 52
  281.10291 20.0 20
  284.13254 17.0 17
  290.07138 40.0 40
  292.08197 17.0 17
  293.07877 22.0 22
  296.12885 17.0 17
  297.09543 17.0 17
  297.10956 17.0 17
  307.08731 19.0 19
  308.08817 74.0 74
  308.10104 49.0 49
  310.12329 20.0 20
  310.1405 37.0 37
  311.08737 17.0 17
  312.08539 177.0 177
  312.09869 56.0 56
  312.12961 20.0 20
  313.09653 17.0 17
  322.12003 29.0 29
  323.11017 18.0 18
  323.12134 36.0 36
  323.13907 23.0 23
  324.11444 39.0 39
  324.12704 23.0 23
  325.08972 87.0 87
  325.10666 60.0 60
  326.08798 19.0 19
  326.1322 25.0 25
  326.1442 42.0 42
  327.11743 162.0 162
  327.13693 21.0 21
  328.12173 18.0 18
  338.12863 22.0 22
  338.14096 23.0 23
  340.11792 1000.0 999
  340.18268 20.0 20
  341.1156 56.0 56
  341.12955 115.0 115
  342.12674 83.0 83
  354.13159 50.0 50
  355.05469 17.0 17
  355.14365 462.0 462
  356.13242 20.0 20
  356.14905 43.0 43
  356.16187 43.0 43
  359.52582 27.0 27
  370.15417 46.0 46
  370.17178 77.0 77
  371.15204 19.0 19
  371.16602 20.0 20
//