ACCESSION: MSBNK-RIKEN-PR307163
RECORD_TITLE: NP-000286(7); 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$NAME: NP-000286(7)
CH$COMPOUND_CLASS: Flavonoid C-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2
CH$LINK: INCHIKEY ODBRNZZJSYPIDI-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 3.582367
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 447.09328504783

PK$SPLASH: splash10-002b-0059300000-48e1aea617880269c5ab
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  97.02257 10.0 10
  110.03503 10.0 10
  120.05684 19.0 19
  121.02823 17.0 17
  133.028 38.0 38
  135.04568 19.0 19
  149.03162 17.0 17
  151.03902 12.0 12
  164.01147 21.0 21
  165.01782 12.0 12
  169.05946 16.0 16
  174.02811 13.0 13
  174.06648 15.0 15
  175.02831 13.0 13
  175.04626 31.0 31
  175.64534 11.0 11
  179.03387 21.0 21
  179.35275 11.0 11
  183.04524 10.0 10
  185.05928 22.0 22
  189.05849 11.0 11
  199.03551 18.0 18
  201.01582 13.0 13
  202.02928 14.0 14
  203.03484 11.0 11
  205.01692 11.0 11
  211.04369 11.0 11
  211.07774 15.0 15
  213.01392 11.0 11
  213.0495 13.0 13
  213.06451 16.0 16
  215.03596 24.0 24
  217.0491 13.0 13
  218.05956 13.0 13
  225.04039 10.0 10
  225.06284 13.0 13
  226.03792 11.0 11
  226.05945 25.0 25
  227.32861 11.0 11
  229.05176 31.0 31
  238.06848 17.0 17
  240.03677 13.0 13
  240.05928 13.0 13
  241.04416 13.0 13
  241.05296 22.0 22
  243.03316 12.0 12
  252.03781 14.0 14
  252.04839 15.0 15
  253.04922 10.0 10
  254.0202 14.0 14
  254.06038 10.0 10
  255.06625 21.0 21
  256.04327 11.0 11
  256.07004 12.0 12
  257.04562 14.0 14
  269.0361 15.0 15
  269.04556 33.0 33
  270.04678 194.0 194
  271.04062 11.0 11
  271.0863 14.0 14
  280.03867 23.0 23
  281.03012 12.0 12
  281.04126 16.0 16
  282.04922 33.0 33
  282.0621 10.0 10
  283.04941 16.0 16
  284.03427 113.0 113
  285.03448 125.0 125
  285.04599 71.0 71
  286.03897 59.0 59
  286.05194 12.0 12
  297.03885 217.0 217
  298.04617 305.0 305
  299.03601 41.0 41
  299.05475 495.0 495
  300.05798 84.0 84
  300.07266 113.0 113
  301.07108 11.0 11
  301.08453 10.0 10
  307.05722 13.0 13
  311.06204 49.0 49
  312.05573 14.0 14
  312.06677 12.0 12
  313.02411 14.0 14
  313.03708 42.0 42
  314.02725 16.0 16
  321.03522 16.0 16
  324.03149 11.0 11
  324.05981 12.0 12
  325.02963 12.0 12
  325.04288 39.0 39
  326.03937 137.0 137
  327.02652 33.0 33
  327.04974 865.0 864
  327.08441 15.0 15
  327.18961 13.0 13
  328.05212 428.0 428
  328.09708 15.0 15
  329.06363 123.0 123
  330.04153 12.0 12
  337.03012 12.0 12
  337.04065 15.0 15
  339.04901 10.0 10
  340.05734 106.0 106
  353.07019 13.0 13
  354.07849 11.0 11
  356.04868 51.0 51
  357.06018 619.0 618
  357.09088 11.0 11
  358.06519 376.0 376
  358.09073 12.0 12
  359.07654 10.0 10
  363.04785 19.0 19
  365.0679 22.0 22
  367.06821 17.0 17
  369.07086 31.0 31
  370.05981 35.0 35
  370.073 11.0 11
  371.08011 34.0 34
  381.07239 20.0 20
  385.0788 10.0 10
  388.06696 14.0 14
  414.68793 10.0 10
  429.08881 96.0 96
  429.10464 12.0 12
  430.0784 58.0 58
  430.09702 35.0 35
  445.07211 48.0 48
  445.09344 21.0 21
  446.08078 252.0 252
  447.09296 1000.0 999
//