ACCESSION: MSBNK-RIKEN-PR307067
RECORD_TITLE: NP-000002(10); 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$NAME: NP-000002(10)
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.522
CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2
CH$LINK: INCHIKEY FIAAVMJLAGNUKW-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 3.3031
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$SPLASH: splash10-0ue9-0009210000-01bab6663d6ed458a8df
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  140.09712 6.0 6
  149.05975 5.0 5
  174.99995 5.0 5
  191.03236 11.0 11
  191.80876 5.0 5
  197.04588 7.0 7
  199.98721 8.0 8
  201.01955 8.0 8
  207.55826 6.0 6
  214.0089 5.0 5
  221.03465 8.0 8
  222.04961 7.0 7
  233.0475 6.0 6
  234.05325 10.0 10
  235.04712 8.0 8
  243.0246 8.0 8
  245.04077 8.0 8
  249.05525 6.0 6
  259.01831 7.0 7
  263.05826 10.0 10
  264.05371 9.0 9
  268.07974 5.0 5
  272.19498 6.0 6
  283.06677 9.0 9
  293.07758 8.0 8
  295.05856 6.0 6
  296.05475 6.0 6
  296.08667 6.0 6
  297.0618 5.0 5
  297.07819 37.0 37
  297.10135 6.0 6
  298.0741 10.0 10
  298.09308 5.0 5
  307.05734 9.0 9
  309.07181 14.0 14
  311.05307 35.0 35
  317.08047 12.0 12
  318.05786 6.0 6
  321.04294 11.0 11
  322.05249 5.0 5
  323.04712 16.0 16
  323.06131 20.0 20
  323.09494 6.0 6
  324.04303 6.0 6
  324.06311 12.0 12
  325.06564 27.0 27
  325.07651 53.0 53
  326.05991 11.0 11
  326.07031 6.0 6
  328.07013 10.0 10
  328.31378 7.0 7
  335.06165 24.0 24
  336.06793 15.0 15
  337.0918 8.0 8
  338.95227 10.0 10
  340.05206 8.0 8
  341.05719 5.0 5
  348.75247 6.0 6
  350.0354 5.0 5
  352.18497 5.0 5
  353.06448 1000.0 999
  353.32635 7.0 7
  354.06638 281.0 281
  354.07794 89.0 89
  355.06613 43.0 43
  355.07993 10.0 10
  360.46408 6.0 6
  365.05429 49.0 49
  365.08322 19.0 19
  366.0538 12.0 12
  366.08353 7.0 7
  366.0965 5.0 5
  367.07251 34.0 34
  381.0701 11.0 11
  382.30722 5.0 5
  382.4679 7.0 7
  383.07819 676.0 675
  384.0806 155.0 155
  384.11185 7.0 7
  384.24683 6.0 6
  385.06815 7.0 7
  385.08603 16.0 16
  386.07507 5.0 5
  390.91406 6.0 6
  395.07617 66.0 66
  395.09451 6.0 6
  396.0683 12.0 12
  396.08844 13.0 13
  397.06723 10.0 10
  397.0856 33.0 33
  407.08575 6.0 6
  413.08624 49.0 49
  413.11404 12.0 12
  425.08609 44.0 44
  425.10721 5.0 5
  426.07846 9.0 9
  426.11008 5.0 5
  427.09268 7.0 7
  427.70142 6.0 6
  428.95602 6.0 6
  431.11798 10.0 10
  437.07797 33.0 33
  437.09906 12.0 12
  439.08566 18.0 18
  455.08032 5.0 5
  455.1051 9.0 9
  456.09802 13.0 13
  456.11212 8.0 8
  473.10477 307.0 307
  474.09863 31.0 31
  474.11844 78.0 78
  475.11664 14.0 14
  485.11395 14.0 14
  485.134 7.0 7
  487.26096 6.0 6
  503.11621 135.0 135
  504.11349 6.0 6
  504.12689 6.0 6
  508.1564 9.0 9
  515.10199 5.0 5
  515.12054 5.0 5
  517.12878 13.0 13
  528.12988 6.0 6
  533.1366 5.0 5
  534.13092 12.0 12
  545.12158 5.0 5
  574.81909 5.0 5
  575.15503 15.0 15
  576.13019 6.0 6
  593.14905 109.0 109
//