ACCESSION: MSBNK-RIKEN-PR306467
RECORD_TITLE: Datiscetin-3-O-rutinoside; 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$NAME: Datiscetin-3-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=CC=C3O)C(O)C(O)C2O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-10(28)7-14(16)40-24(25)11-4-2-3-5-12(11)29/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3
CH$LINK: INCHIKEY BJJCTXDEJUWVIC-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 4.099083
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 593.15119384783

PK$SPLASH: splash10-0pdi-0960000000-445c01fe33b19f9618ae
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
  63.02145 17.0 17
  64.02333 8.0 8
  65.00063 8.0 8
  83.00991 60.0 60
  83.01464 32.0 32
  83.67609 9.0 9
  84.01768 14.0 14
  87.00981 10.0 10
  87.04576 30.0 30
  91.02147 10.0 10
  95.01388 9.0 9
  96.01611 7.0 7
  105.21709 10.0 10
  106.97707 8.0 8
  107.00624 30.0 30
  107.01318 216.0 216
  108.01744 60.0 60
  108.02296 53.0 53
  109.01379 8.0 8
  109.02427 8.0 8
  117.03004 9.0 9
  119.01354 8.0 8
  119.04429 9.0 9
  121.03301 12.0 12
  122.00002 12.0 12
  123.00737 8.0 8
  124.01417 174.0 174
  125.02278 494.0 494
  125.2902 8.0 8
  126.01805 12.0 12
  126.02679 40.0 40
  127.03188 11.0 11
  128.05882 14.0 14
  128.89763 7.0 7
  131.03366 9.0 9
  131.04781 8.0 8
  131.82283 8.0 8
  132.0199 9.0 9
  133.02832 425.0 425
  134.02979 28.0 28
  134.03531 14.0 14
  134.97389 7.0 7
  135.0023 8.0 8
  135.01198 52.0 52
  135.24178 8.0 8
  135.40262 8.0 8
  136.01529 173.0 173
  137.01859 38.0 38
  138.02519 8.0 8
  141.07121 10.0 10
  142.07095 13.0 13
  143.04907 159.0 159
  144.0513 29.0 29
  144.05748 8.0 8
  144.56956 8.0 8
  145.02779 9.0 9
  146.06577 11.0 11
  147.04259 8.0 8
  148.00874 8.0 8
  148.02013 12.0 12
  148.05005 12.0 12
  149.02943 9.0 9
  149.98756 16.0 16
  149.9998 26.0 26
  151.00096 1000.0 999
  151.02086 10.0 10
  151.04201 10.0 10
  151.13611 10.0 10
  152.00015 18.0 18
  152.01192 21.0 21
  153.00673 21.0 21
  153.01994 10.0 10
  153.06389 9.0 9
  154.04408 10.0 10
  154.07726 8.0 8
  156.05675 58.0 58
  157.01881 8.0 8
  157.03267 60.0 60
  157.69395 8.0 8
  159.04123 34.0 34
  160.01437 8.0 8
  161.05743 47.0 47
  162.21642 11.0 11
  163.00241 111.0 111
  164.00647 34.0 34
  165.0011 10.0 10
  165.01109 7.0 7
  166.02161 9.0 9
  167.04326 11.0 11
  167.05292 33.0 33
  169.06499 138.0 138
  169.78813 7.0 7
  170.02841 7.0 7
  170.03732 18.0 18
  170.0649 9.0 9
  171.004 9.0 9
  171.04305 248.0 248
  171.06017 14.0 14
  172.02345 11.0 11
  172.047 30.0 30
  173.06252 17.0 17
  174.03206 9.0 9
  175.03445 14.0 14
  175.04536 24.0 24
  177.01031 15.0 15
  179.05365 10.0 10
  184.04732 14.0 14
  185.01591 9.0 9
  185.05771 137.0 137
  186.06038 8.0 8
  187.04027 39.0 39
  188.04497 16.0 16
  189.05206 55.0 55
  192.00583 11.0 11
  195.04578 42.0 42
  195.06142 8.0 8
  196.04498 10.0 10
  196.05533 17.0 17
  197.06006 8.0 8
  198.03874 12.0 12
  199.03705 8.0 8
  199.04387 8.0 8
  200.04468 42.0 42
  207.0405 9.0 9
  210.02348 8.0 8
  211.03864 196.0 196
  212.04407 24.0 24
  213.01907 9.0 9
  213.03682 8.0 8
  213.05431 172.0 172
  213.06671 20.0 20
  214.00891 9.0 9
  214.05579 35.0 35
  215.03442 43.0 43
  223.03503 80.0 80
  224.03067 8.0 8
  224.0564 13.0 13
  225.05811 7.0 7
  227.0321 238.0 238
  228.04256 23.0 23
  229.04832 14.0 14
  231.24646 8.0 8
  238.01988 23.0 23
  239.02461 50.0 50
  239.03619 41.0 41
  240.04063 56.0 56
  242.04907 8.0 8
  243.01888 13.0 13
  249.06064 13.0 13
  255.02805 626.0 625
  255.20439 9.0 9
  256.03574 200.0 200
  256.06259 8.0 8
  257.04852 47.0 47
  266.02225 13.0 13
  267.02945 480.0 480
  268.02298 24.0 24
  268.0372 53.0 53
  269.03992 9.0 9
  283.02063 11.0 11
  284.02911 113.0 113
  285.03616 344.0 344
  285.0473 118.0 118
  285.89563 11.0 11
  286.04541 74.0 74
  359.8204 8.0 8
  444.25815 7.0 7
//