ACCESSION: MSBNK-RIKEN-PR307045
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$SPLASH: splash10-0ue9-0009200000-fed7a5e6c50f9a5caa0b
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  155.04102 8.0 8
  161.02289 8.0 8
  200.15916 11.0 11
  201.05205 6.0 6
  213.05246 6.0 6
  216.96931 9.0 9
  221.04959 17.0 17
  233.0394 6.0 6
  235.05756 7.0 7
  246.35445 10.0 10
  251.06046 6.0 6
  253.07957 6.0 6
  253.09854 7.0 7
  255.05901 6.0 6
  267.09314 6.0 6
  270.05316 6.0 6
  272.03406 8.0 8
  282.04803 14.0 14
  283.05569 8.0 8
  283.06927 9.0 9
  284.06216 6.0 6
  293.06433 19.0 19
  293.08163 15.0 15
  295.0502 6.0 6
  295.06152 5.0 5
  296.06271 22.0 22
  296.07697 10.0 10
  297.07678 51.0 51
  297.15457 6.0 6
  297.44498 5.0 5
  298.07968 6.0 6
  298.09094 13.0 13
  307.05463 7.0 7
  310.09256 6.0 6
  311.05145 30.0 30
  311.0636 58.0 58
  311.09824 15.0 15
  312.04999 18.0 18
  320.32126 5.0 5
  321.04837 5.0 5
  322.07928 10.0 10
  323.04758 12.0 12
  323.05682 37.0 37
  324.05554 52.0 52
  324.07507 7.0 7
  325.03586 8.0 8
  325.06708 49.0 49
  326.073 5.0 5
  326.08456 6.0 6
  326.45572 7.0 7
  335.05719 7.0 7
  336.18463 6.0 6
  337.06631 27.0 27
  337.08673 6.0 6
  337.10083 9.0 9
  339.10251 6.0 6
  341.0954 5.0 5
  351.04318 15.0 15
  351.06436 6.0 6
  353.06589 1000.0 999
  354.06763 227.0 227
  354.52713 6.0 6
  354.66452 5.0 5
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  355.05807 20.0 20
  355.0755 43.0 43
  358.19901 5.0 5
  358.61798 8.0 8
  360.50284 5.0 5
  361.33084 5.0 5
  365.0632 43.0 43
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  366.09393 7.0 7
  367.07306 8.0 8
  379.09085 18.0 18
  380.07062 6.0 6
  380.08914 8.0 8
  381.05389 8.0 8
  383.0358 9.0 9
  383.07611 719.0 718
  384.05029 5.0 5
  384.07962 136.0 136
  384.11121 9.0 9
  385.08038 19.0 19
  385.09506 16.0 16
  386.08496 6.0 6
  389.06653 8.0 8
  390.233 6.0 6
  395.07007 84.0 84
  395.09323 21.0 21
  397.08691 7.0 7
  397.10553 7.0 7
  398.08948 7.0 7
  403.56396 6.0 6
  407.07733 50.0 50
  407.0954 8.0 8
  408.0795 10.0 10
  411.07932 10.0 10
  413.0795 52.0 52
  413.09521 30.0 30
  414.08652 5.0 5
  414.1011 12.0 12
  415.09561 5.0 5
  421.69144 5.0 5
  422.5592 7.0 7
  425.0632 5.0 5
  425.08459 77.0 77
  426.08676 5.0 5
  427.09238 5.0 5
  427.11005 6.0 6
  428.10059 9.0 9
  431.0766 7.0 7
  437.07117 5.0 5
  437.09161 6.0 6
  443.01477 7.0 7
  443.08441 61.0 61
  443.10083 130.0 130
  443.12921 10.0 10
  444.11325 19.0 19
  445.60541 7.0 7
  455.09882 7.0 7
  455.10825 15.0 15
  468.0994 6.0 6
  473.0947 39.0 39
  473.11298 127.0 127
  474.10977 43.0 43
  476.10489 6.0 6
  476.1347 9.0 9
  485.10849 7.0 7
  485.36023 8.0 8
  487.1315 6.0 6
  492.10037 6.0 6
  503.11032 13.0 13
  503.12698 33.0 33
  504.08078 6.0 6
  504.13364 30.0 30
  504.15259 6.0 6
  515.14825 5.0 5
  516.13141 6.0 6
  517.82257 11.0 11
  528.13116 6.0 6
  535.93085 5.0 5
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  562.98975 10.0 10
  563.13019 57.0 57
  563.14905 60.0 60
  563.17932 10.0 10
//