ACCESSION: MSBNK-RIKEN-PR307060
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$SPLASH: splash10-0002-0394000000-fdafc9d238ca59599504
PK$NUM_PEAK: 172
PK$PEAK: m/z int. rel.int.
  77.03697 13.0 13
  78.00687 19.0 19
  83.01366 19.0 19
  91.05423 19.0 19
  93.03264 12.0 12
  95.01422 15.0 15
  105.0351 17.0 17
  117.03674 66.0 66
  119.04981 60.0 60
  123.00822 15.0 15
  130.04753 13.0 13
  131.03046 13.0 13
  131.05185 35.0 35
  135.04187 57.0 57
  135.04924 35.0 35
  135.05855 21.0 21
  145.02821 36.0 36
  146.02078 11.0 11
  146.03677 20.0 20
  149.02364 16.0 16
  151.0405 18.0 18
  155.05075 15.0 15
  159.03584 13.0 13
  159.0488 13.0 13
  161.02351 109.0 109
  162.0275 34.0 34
  163.03268 13.0 13
  163.04066 50.0 50
  164.00351 22.0 22
  171.04294 13.0 13
  173.05534 34.0 34
  174.02934 26.0 26
  174.03685 11.0 11
  174.9982 15.0 15
  175.03653 155.0 155
  175.05121 15.0 15
  176.00897 12.0 12
  177.05363 93.0 93
  177.06602 15.0 15
  179.03279 12.0 12
  179.04234 28.0 28
  181.06386 12.0 12
  182.03241 12.0 12
  187.01151 22.0 22
  187.04396 24.0 24
  188.00679 18.0 18
  189.02411 44.0 44
  189.05295 44.0 44
  191.03398 19.0 19
  193.01408 15.0 15
  193.04539 18.0 18
  196.05107 16.0 16
  197.05553 28.0 28
  199.03346 12.0 12
  201.0162 27.0 27
  201.05614 13.0 13
  202.05453 19.0 19
  203.03365 73.0 73
  204.04779 27.0 27
  207.089 20.0 20
  210.06656 27.0 27
  211.07729 67.0 67
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  217.0128 11.0 11
  219.02608 12.0 12
  219.06265 23.0 23
  219.0816 11.0 11
  221.05597 46.0 46
  222.06561 29.0 29
  224.07248 18.0 18
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  225.05276 15.0 15
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  233.05153 38.0 38
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  236.07915 14.0 14
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  239.03502 11.0 11
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  252.07735 15.0 15
  253.08987 39.0 39
  253.22551 21.0 21
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  267.07465 26.0 26
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  281.03146 15.0 15
  281.04123 20.0 20
  281.05804 19.0 19
  281.09015 13.0 13
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  282.05429 87.0 87
  283.0563 192.0 192
  283.07306 34.0 34
  284.05966 14.0 14
  284.07193 18.0 18
  285.06406 12.0 12
  289.04086 17.0 17
  293.02997 12.0 12
  293.07761 27.0 27
  295.05563 303.0 303
  295.06778 161.0 161
  296.0683 397.0 397
  297.07779 1000.0 999
  297.15689 13.0 13
  298.06073 16.0 16
  298.082 85.0 85
  298.2305 11.0 11
  299.08072 80.0 80
  299.09338 20.0 20
  305.04291 13.0 13
  306.05255 42.0 42
  307.05066 21.0 21
  307.06931 47.0 47
  308.07034 30.0 30
  309.07974 192.0 192
  310.06662 16.0 16
  310.0787 33.0 33
  311.04474 11.0 11
  311.05875 21.0 21
  311.09369 11.0 11
  321.04105 12.0 12
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  323.04733 72.0 72
  323.06113 56.0 56
  324.05884 138.0 138
  325.06549 71.0 71
  325.07394 129.0 129
  326.07861 53.0 53
  327.06967 12.0 12
  331.06558 14.0 14
  335.05817 13.0 13
  336.05231 14.0 14
  337.0668 160.0 160
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  338.07263 38.0 38
  339.07693 30.0 30
  348.05682 14.0 14
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  353.07288 121.0 121
  354.07205 59.0 59
  355.06723 12.0 12
  365.06781 72.0 72
  366.06793 11.0 11
  366.98547 16.0 16
  367.02612 12.0 12
  383.07117 81.0 81
  383.08871 25.0 25
  384.0412 30.0 30
  384.08417 13.0 13
  395.08691 32.0 32
  485.10815 12.0 12
//