ACCESSION: MSBNK-RIKEN-PR307077
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$SPLASH: splash10-0ue9-0009210000-56c4cb237aa22d669b56
PK$NUM_PEAK: 130
PK$PEAK: m/z int. rel.int.
  147.04214 8.0 8
  150.0244 6.0 6
  161.0208 18.0 18
  191.0275 15.0 15
  208.83372 7.0 7
  219.69344 6.0 6
  221.03725 10.0 10
  221.04561 10.0 10
  221.05426 7.0 7
  225.05377 5.0 5
  231.02878 7.0 7
  259.03522 9.0 9
  263.06146 6.0 6
  282.08231 5.0 5
  283.05658 7.0 7
  290.93228 9.0 9
  293.28232 7.0 7
  296.06857 24.0 24
  297.07782 36.0 36
  299.09451 9.0 9
  304.10785 6.0 6
  308.05289 12.0 12
  310.03729 6.0 6
  311.04532 29.0 29
  311.05756 42.0 42
  311.06885 18.0 18
  312.05148 9.0 9
  317.28574 8.0 8
  322.0531 6.0 6
  323.03949 6.0 6
  323.05502 35.0 35
  323.06866 5.0 5
  324.05508 10.0 10
  325.06918 58.0 58
  326.07239 24.0 24
  326.09067 11.0 11
  327.45734 5.0 5
  335.05698 16.0 16
  335.10733 6.0 6
  336.05365 6.0 6
  337.07446 11.0 11
  341.05923 23.0 23
  349.41809 10.0 10
  351.05231 9.0 9
  351.07358 8.0 8
  351.08704 6.0 6
  352.10727 7.0 7
  352.83511 6.0 6
  352.99295 10.0 10
  353.0665 1000.0 999
  353.09256 14.0 14
  353.36145 6.0 6
  354.06595 126.0 126
  354.08148 65.0 65
  354.62863 6.0 6
  355.07236 43.0 43
  355.10052 6.0 6
  356.08276 7.0 7
  358.45755 12.0 12
  365.05856 41.0 41
  365.07401 26.0 26
  366.06216 6.0 6
  366.07748 8.0 8
  368.08292 8.0 8
  368.44321 10.0 10
  375.08347 11.0 11
  375.50674 7.0 7
  379.07654 7.0 7
  380.09009 6.0 6
  380.1019 5.0 5
  381.11298 7.0 7
  382.0636 7.0 7
  383.07703 611.0 610
  384.07822 99.0 99
  384.09433 42.0 42
  384.25427 7.0 7
  385.01382 5.0 5
  385.08228 21.0 21
  389.57098 6.0 6
  391.08078 13.0 13
  395.07809 76.0 76
  396.06833 19.0 19
  397.1004 23.0 23
  407.0647 13.0 13
  409.09009 6.0 6
  411.05679 10.0 10
  413.077 32.0 32
  413.09702 42.0 42
  414.07385 7.0 7
  414.09274 41.0 41
  415.10733 12.0 12
  415.3717 8.0 8
  419.07596 7.0 7
  425.07959 21.0 21
  425.10056 5.0 5
  426.08862 6.0 6
  438.09146 6.0 6
  443.10513 5.0 5
  444.95651 7.0 7
  449.08392 5.0 5
  455.08517 26.0 26
  455.11343 8.0 8
  467.10416 7.0 7
  473.10541 246.0 246
  473.11765 133.0 133
  474.11014 76.0 76
  474.13507 17.0 17
  475.11667 7.0 7
  475.14539 10.0 10
  475.60797 7.0 7
  477.181 6.0 6
  477.21298 6.0 6
  485.1084 21.0 21
  485.12381 7.0 7
  503.08691 6.0 6
  503.12299 66.0 66
  503.14618 10.0 10
  504.1084 22.0 22
  504.13257 6.0 6
  516.1308 8.0 8
  517.12427 6.0 6
  529.12439 6.0 6
  545.11926 7.0 7
  545.15063 7.0 7
  557.50873 6.0 6
  563.13922 6.0 6
  575.14893 6.0 6
  576.14197 13.0 13
  593.11249 12.0 12
  593.15002 164.0 164
//