ACCESSION: MSBNK-RIKEN-PR300848
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 POSITIVE
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 5.032233
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 478.2224142

PK$SPLASH: splash10-00fr-0019200000-f45ba1177a71584611de
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  72.04534 6.0 6
  107.04919 13.0 13
  136.07065 6.0 6
  136.07811 13.0 13
  181.08412 6.0 6
  235.07954 5.0 5
  251.11845 5.0 5
  256.11078 27.0 27
  258.08673 7.0 7
  265.08368 6.0 6
  266.09909 7.0 7
  267.09985 14.0 14
  267.11176 5.0 5
  268.11383 13.0 13
  269.08041 6.0 6
  271.13281 5.0 5
  272.10422 9.0 9
  278.08524 5.0 5
  278.09949 15.0 15
  279.0589 5.0 5
  279.09723 14.0 14
  279.10532 6.0 6
  279.13138 6.0 6
  280.11462 6.0 6
  280.12915 6.0 6
  281.11826 9.0 9
  282.11633 22.0 22
  282.13162 10.0 10
  283.09991 14.0 14
  283.11499 6.0 6
  283.1329 8.0 8
  284.10553 15.0 15
  285.11456 14.0 14
  287.11942 9.0 9
  287.13428 5.0 5
  293.08237 7.0 7
  294.08743 6.0 6
  294.10321 6.0 6
  294.11371 9.0 9
  295.08807 11.0 11
  295.10098 24.0 24
  296.12201 12.0 12
  298.1218 10.0 10
  299.12985 8.0 8
  300.10226 14.0 14
  301.14661 13.0 13
  302.11914 6.0 6
  308.1301 23.0 23
  309.10199 6.0 6
  309.11942 22.0 22
  309.1391 19.0 19
  310.11853 111.0 111
  310.13669 13.0 13
  311.08856 12.0 12
  311.10309 7.0 7
  311.1236 37.0 37
  311.13458 13.0 13
  312.13062 10.0 10
  312.15799 36.0 36
  313.13275 15.0 15
  313.14627 12.0 12
  313.16736 6.0 6
  315.12445 34.0 34
  316.13257 6.0 6
  324.12457 20.0 20
  325.13086 20.0 20
  326.11227 28.0 28
  326.12253 21.0 21
  326.13892 6.0 6
  327.12537 5.0 5
  329.12448 9.0 9
  339.15067 5.0 5
  340.15436 85.0 85
  341.1409 60.0 60
  342.13702 29.0 29
  343.15198 18.0 18
  344.15164 28.0 28
  356.14694 6.0 6
  357.16064 7.0 7
  372.18082 1000.0 999
  372.23575 20.0 20
  373.18417 237.0 237
  374.18533 48.0 48
  375.18863 6.0 6
  478.22165 654.0 653
  478.284 16.0 16
//