ACCESSION: MSBNK-RIKEN-PR304894
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$SPLASH: splash10-03di-0094000000-bcfbb8d54373e686eecb
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  109.02858 58.0 58
  136.08185 55.0 55
  168.0584 61.0 61
  209.25693 55.0 55
  210.0338 58.0 58
  215.04568 52.0 52
  217.06129 52.0 52
  225.05028 55.0 55
  226.08165 98.0 98
  226.09604 58.0 58
  233.06374 58.0 58
  234.02751 58.0 58
  236.05197 75.0 75
  237.08563 61.0 61
  238.08209 127.0 127
  239.08946 61.0 61
  241.07092 58.0 58
  249.07915 69.0 69
  250.032 61.0 61
  251.05782 58.0 58
  252.04124 61.0 61
  253.05492 58.0 58
  253.06973 61.0 61
  253.08286 55.0 55
  254.05481 61.0 61
  254.06789 55.0 55
  254.08766 107.0 107
  255.08578 167.0 167
  263.02179 61.0 61
  265.04321 55.0 55
  265.07675 182.0 182
  266.05774 55.0 55
  266.08023 115.0 115
  267.02277 69.0 69
  267.05017 66.0 66
  267.06268 130.0 130
  267.08508 133.0 133
  268.05194 52.0 52
  268.05991 58.0 58
  268.07333 84.0 84
  268.08658 130.0 130
  269.07309 78.0 78
  269.11105 303.0 303
  270.11493 52.0 52
  278.05457 72.0 72
  280.08929 52.0 52
  281.07486 58.0 58
  281.41766 66.0 66
  282.04285 219.0 219
  282.07629 222.0 222
  283.0459 58.0 58
  283.08765 63.0 63
  283.647 52.0 52
  284.13593 58.0 58
  284.48654 72.0 72
  286.08951 66.0 66
  292.06198 52.0 52
  292.41309 55.0 55
  293.0719 55.0 55
  295.04837 75.0 75
  295.06192 110.0 110
  296.04617 118.0 118
  296.09286 196.0 196
  297.06558 124.0 124
  297.08234 112.0 112
  297.09573 144.0 144
  297.11099 58.0 58
  298.07608 55.0 55
  298.10803 55.0 55
  306.07687 63.0 63
  308.09363 52.0 52
  310.03738 58.0 58
  310.07413 1000.0 999
  311.0759 78.0 78
  312.08447 170.0 170
  324.07843 61.0 61
  324.0943 69.0 69
  325.09247 360.0 360
  325.12292 58.0 58
  325.13312 61.0 61
  333.33682 95.0 95
  338.5079 58.0 58
  340.11407 262.0 262
  341.11191 58.0 58
  354.14172 61.0 61
//