ACCESSION: MSBNK-RIKEN-PR304889
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$SPLASH: splash10-00di-0019000000-f92d75987dcb2a976f0f
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  131.04532 15.0 15
  233.01564 14.0 14
  239.05095 12.0 12
  247.09734 11.0 11
  255.09685 11.0 11
  255.48885 12.0 12
  263.0621 11.0 11
  265.07602 14.0 14
  267.0658 11.0 11
  269.10556 34.0 34
  270.11023 14.0 14
  280.08472 16.0 16
  280.09604 17.0 17
  281.10187 11.0 11
  282.04227 27.0 27
  291.07968 11.0 11
  293.08392 12.0 12
  296.09317 11.0 11
  297.06131 12.0 12
  297.12216 11.0 11
  307.13391 12.0 12
  309.0965 30.0 30
  310.06973 23.0 23
  310.08929 12.0 12
  310.12399 17.0 17
  310.14255 47.0 47
  311.08093 17.0 17
  312.08539 58.0 58
  312.0947 48.0 48
  312.11572 11.0 11
  313.10077 11.0 11
  313.12155 11.0 11
  321.09589 11.0 11
  322.10776 11.0 11
  323.11707 12.0 12
  323.13434 12.0 12
  324.12701 12.0 12
  325.10037 12.0 12
  327.09195 11.0 11
  327.11002 47.0 47
  327.13544 17.0 17
  328.09546 20.0 20
  329.11688 11.0 11
  338.1373 127.0 127
  339.14325 27.0 27
  339.15201 14.0 14
  340.11801 161.0 161
  340.15186 24.0 24
  341.11108 22.0 22
  341.12747 60.0 60
  343.13068 12.0 12
  348.68506 19.0 19
  355.1423 173.0 173
  356.13379 27.0 27
  356.1514 43.0 43
  369.00098 11.0 11
  370.16309 1000.0 999
  371.17017 163.0 163
  371.65549 11.0 11
  372.17496 57.0 57
  384.99585 11.0 11
  476.19073 18.0 18
  476.2179 25.0 25
//