ACCESSION: MSBNK-RIKEN-PR304887
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$SPLASH: splash10-03yi-0092000000-0475097c4579c33db894
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  167.0811 48.0 48
  169.06404 109.0 109
  183.77196 76.0 76
  208.08774 58.0 58
  209.05486 46.0 46
  222.05219 53.0 53
  223.05719 61.0 61
  226.04686 58.0 58
  226.05733 63.0 63
  226.84518 48.0 48
  231.06061 51.0 51
  231.3065 69.0 69
  234.02942 61.0 61
  239.06844 94.0 94
  242.0811 46.0 46
  249.05167 69.0 69
  250.05417 46.0 46
  251.06085 69.0 69
  251.07181 117.0 117
  252.03807 48.0 48
  252.07384 104.0 104
  252.43483 51.0 51
  254.04457 183.0 183
  254.0939 53.0 53
  263.02713 53.0 53
  263.0632 99.0 99
  263.78778 51.0 51
  264.06046 51.0 51
  265.0686 282.0 282
  266.07458 66.0 66
  266.08432 48.0 48
  267.00198 61.0 61
  267.01483 51.0 51
  267.0437 53.0 53
  267.05457 91.0 91
  268.06015 51.0 51
  268.09329 48.0 48
  269.0769 86.0 86
  269.11053 315.0 315
  270.06586 58.0 58
  270.11383 107.0 107
  279.0321 63.0 63
  282.02899 157.0 157
  282.04449 376.0 376
  282.07812 58.0 58
  283.03928 51.0 51
  283.08524 119.0 119
  283.11646 86.0 86
  284.08987 51.0 51
  284.12274 168.0 168
  285.07794 76.0 76
  289.82013 48.0 48
  291.07037 58.0 58
  292.05093 66.0 66
  292.06564 145.0 145
  293.0593 140.0 140
  293.07935 180.0 180
  294.04755 51.0 51
  294.07712 46.0 46
  295.04184 152.0 152
  295.05737 61.0 61
  295.08511 53.0 53
  295.12 107.0 107
  296.04111 61.0 61
  296.06009 51.0 51
  296.10129 56.0 56
  297.05521 157.0 157
  297.07059 137.0 137
  297.10242 51.0 51
  298.06201 63.0 63
  298.07272 96.0 96
  308.0625 51.0 51
  308.08633 51.0 51
  310.07004 1000.0 999
  310.10608 56.0 56
  311.07623 112.0 112
  324.08954 63.0 63
  325.09573 330.0 330
  326.13193 119.0 119
  340.12134 51.0 51
  354.13797 61.0 61
//