ACCESSION: MSBNK-RIKEN-PR300871
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$SPLASH: splash10-022c-0039000000-c9a79c6036aad501a59d
PK$NUM_PEAK: 206
PK$PEAK: m/z int. rel.int.
  70.06741 20.0 20
  72.04134 11.0 11
  72.04695 30.0 30
  74.05634 10.0 10
  107.04792 37.0 37
  107.05585 11.0 11
  136.07892 34.0 34
  137.06041 24.0 24
  151.07401 9.0 9
  181.08832 39.0 39
  190.08644 15.0 15
  191.06879 6.0 6
  191.09235 6.0 6
  193.1064 7.0 7
  193.11577 9.0 9
  204.07719 9.0 9
  207.09169 7.0 7
  219.10457 8.0 8
  220.09125 5.0 5
  220.10419 14.0 14
  222.10181 9.0 9
  224.08859 6.0 6
  225.09384 9.0 9
  227.11259 8.0 8
  235.07616 10.0 10
  240.07907 7.0 7
  241.08577 8.0 8
  241.10423 7.0 7
  242.09366 9.0 9
  242.10284 7.0 7
  248.13074 16.0 16
  249.08997 10.0 10
  249.09972 9.0 9
  249.13501 10.0 10
  250.09494 10.0 10
  250.11017 12.0 12
  251.06953 10.0 10
  251.10956 24.0 24
  253.12222 13.0 13
  254.10555 6.0 6
  255.10945 11.0 11
  256.11237 115.0 115
  257.11649 24.0 24
  265.09131 5.0 5
  266.08942 12.0 12
  267.10303 36.0 36
  267.11447 9.0 9
  268.10394 22.0 22
  268.11255 16.0 16
  268.12827 8.0 8
  269.11896 16.0 16
  270.09457 9.0 9
  270.12234 18.0 18
  270.13129 6.0 6
  271.09662 16.0 16
  271.13464 8.0 8
  272.10522 40.0 40
  273.10678 9.0 9
  273.11874 20.0 20
  274.11649 7.0 7
  277.09097 18.0 18
  277.11243 32.0 32
  278.09311 74.0 74
  278.1134 11.0 11
  278.12503 5.0 5
  279.05356 8.0 8
  279.10617 41.0 41
  279.12766 51.0 51
  280.08722 7.0 7
  280.11456 41.0 41
  280.1308 20.0 20
  281.09872 6.0 6
  281.11884 45.0 45
  281.14142 9.0 9
  282.086 10.0 10
  282.11505 39.0 39
  282.12701 87.0 87
  283.09521 33.0 33
  283.11536 14.0 14
  283.13239 32.0 32
  284.07666 5.0 5
  284.10336 67.0 67
  284.13919 6.0 6
  285.05551 7.0 7
  285.11469 64.0 64
  285.14322 8.0 8
  286.11581 24.0 24
  287.09381 9.0 9
  287.12845 68.0 68
  288.11728 5.0 5
  288.13043 7.0 7
  288.14255 6.0 6
  291.10956 6.0 6
  292.09583 7.0 7
  293.08896 16.0 16
  293.11206 13.0 13
  294.08978 41.0 41
  294.11484 39.0 39
  295.09073 48.0 48
  295.10345 62.0 62
  296.07822 7.0 7
  296.09723 32.0 32
  296.11261 27.0 27
  296.1355 30.0 30
  297.08337 6.0 6
  297.1102 26.0 26
  297.13531 26.0 26
  298.10559 8.0 8
  298.12231 27.0 27
  299.12808 43.0 43
  300.08481 10.0 10
  300.09906 44.0 44
  300.11462 13.0 13
  300.13364 12.0 12
  301.11282 21.0 21
  301.14249 38.0 38
  302.11957 31.0 31
  302.14072 16.0 16
  306.11688 6.0 6
  307.11453 7.0 7
  307.13019 12.0 12
  308.10959 9.0 9
  308.13177 80.0 80
  309.11517 119.0 119
  309.138 113.0 113
  310.08325 8.0 8
  310.11981 631.0 630
  310.15952 5.0 5
  311.01334 5.0 5
  311.09235 56.0 56
  311.125 227.0 227
  311.15268 10.0 10
  312.08334 7.0 7
  312.09775 23.0 23
  312.11929 24.0 24
  312.14658 83.0 83
  312.16534 117.0 117
  313.10092 18.0 18
  313.13217 105.0 105
  313.16843 34.0 34
  314.09381 5.0 5
  314.11066 17.0 17
  314.1236 11.0 11
  314.14099 18.0 18
  314.15991 15.0 15
  314.18124 5.0 5
  315.08875 7.0 7
  315.11807 87.0 87
  315.12811 134.0 134
  315.16495 9.0 9
  316.13092 46.0 46
  317.13126 5.0 5
  322.14395 7.0 7
  323.11923 6.0 6
  323.13861 12.0 12
  323.15457 30.0 30
  324.12424 80.0 80
  325.10376 7.0 7
  325.1261 78.0 78
  325.14459 28.0 28
  326.07962 5.0 5
  326.1196 265.0 265
  326.15048 9.0 9
  327.11713 38.0 38
  327.13953 21.0 21
  328.12894 40.0 40
  328.15482 6.0 6
  329.13513 40.0 40
  330.13065 8.0 8
  330.1499 8.0 8
  338.13306 13.0 13
  339.14169 39.0 39
  339.15259 27.0 27
  340.12259 7.0 7
  340.1543 430.0 430
  341.08612 9.0 9
  341.09937 5.0 5
  341.1384 181.0 181
  341.15359 185.0 185
  342.1373 172.0 172
  342.17053 12.0 12
  343.13629 27.0 27
  343.15665 50.0 50
  344.14005 51.0 51
  344.15732 80.0 80
  345.14447 9.0 9
  345.15576 14.0 14
  346.14868 7.0 7
  354.15961 6.0 6
  354.17453 19.0 19
  355.18442 6.0 6
  356.14731 10.0 10
  356.16055 12.0 12
  357.13672 10.0 10
  357.15964 83.0 83
  358.15512 7.0 7
  359.14975 6.0 6
  372.12881 11.0 11
  372.14536 8.0 8
  372.18182 1000.0 999
  373.18338 282.0 282
  373.21912 6.0 6
  374.14124 5.0 5
  374.18405 28.0 28
  374.19714 13.0 13
  375.20007 6.0 6
//