ACCESSION: MSBNK-RIKEN-PR307059
RECORD_TITLE: NP-000004(11); 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$NAME: NP-000004(11)
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₆H₂₈O₁₄
CH$EXACT_MASS: 564.496
CH$SMILES: OCC1OC(C(O)C1O)C1=C2OC(=CC(=O)C2=C(O)C(C2OC(CO)C(O)C(O)C2O)=C1O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C26H28O14/c27-6-12-17(31)21(35)23(37)25(39-12)15-19(33)14-10(30)5-11(8-1-3-9(29)4-2-8)38-24(14)16(20(15)34)26-22(36)18(32)13(7-28)40-26/h1-5,12-13,17-18,21-23,25-29,31-37H,6-7H2
CH$LINK: INCHIKEY TUIJPUWSXVFWSH-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 3.550883
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 563.14062914783

PK$SPLASH: splash10-0ue9-0009200000-b61ccee2dfb8f0a91ed3
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  113.01752 7.0 7
  117.03743 7.0 7
  191.03171 5.0 5
  221.04404 7.0 7
  221.05365 5.0 5
  225.05377 10.0 10
  227.02573 8.0 8
  245.03348 12.0 12
  245.0457 8.0 8
  246.05177 5.0 5
  253.04431 5.0 5
  263.05106 6.0 6
  271.01895 12.0 12
  275.06705 5.0 5
  280.91031 6.0 6
  281.05106 6.0 6
  282.04276 16.0 16
  284.05844 15.0 15
  296.07062 11.0 11
  296.07919 8.0 8
  297.07623 66.0 66
  307.05792 11.0 11
  307.91702 8.0 8
  309.06454 6.0 6
  311.04428 7.0 7
  311.06213 56.0 56
  312.05191 13.0 13
  321.05051 7.0 7
  321.0788 7.0 7
  323.05377 42.0 42
  323.07187 6.0 6
  324.0574 37.0 37
  324.07251 7.0 7
  325.05399 22.0 22
  325.06964 72.0 72
  326.07089 16.0 16
  335.04257 5.0 5
  337.06989 26.0 26
  337.26669 7.0 7
  338.06686 5.0 5
  342.0722 5.0 5
  352.84637 6.0 6
  353.06586 1000.0 999
  354.06915 203.0 203
  355.07822 26.0 26
  356.09515 8.0 8
  357.99802 5.0 5
  361.07019 7.0 7
  364.0444 6.0 6
  365.06665 125.0 125
  366.06641 16.0 16
  367.07941 9.0 9
  379.06357 5.0 5
  379.09225 10.0 10
  381.06647 7.0 7
  382.94614 6.0 6
  383.01547 11.0 11
  383.07541 731.0 730
  384.08069 158.0 158
  385.07269 7.0 7
  386.04642 5.0 5
  386.08279 6.0 6
  389.04669 8.0 8
  389.06332 6.0 6
  393.09836 6.0 6
  395.06467 32.0 32
  395.96252 9.0 9
  396.06766 6.0 6
  397.07544 6.0 6
  399.08237 7.0 7
  407.07126 11.0 11
  407.08826 16.0 16
  411.07425 11.0 11
  412.09042 6.0 6
  413.0802 63.0 63
  413.09915 19.0 19
  413.11612 12.0 12
  414.09024 36.0 36
  419.09317 7.0 7
  425.07449 24.0 24
  425.08853 33.0 33
  425.10254 12.0 12
  426.08328 24.0 24
  443.07947 52.0 52
  443.09781 120.0 120
  444.10318 48.0 48
  445.11246 5.0 5
  449.07913 7.0 7
  450.08661 7.0 7
  455.09512 20.0 20
  456.09912 6.0 6
  457.79099 6.0 6
  473.10623 127.0 127
  474.11877 45.0 45
  475.10342 10.0 10
  475.12524 12.0 12
  485.08707 18.0 18
  498.13336 5.0 5
  503.11774 36.0 36
  503.13461 18.0 18
  528.112 5.0 5
  545.12323 33.0 33
  545.14575 5.0 5
  546.13617 5.0 5
  548.1579 6.0 6
  563.12732 61.0 61
  563.14368 69.0 69
//