ACCESSION: MSBNK-RIKEN-PR307102
RECORD_TITLE: NP-006989(12); 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$NAME: NP-006989(12)
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₇H₃₀O₁₆
CH$EXACT_MASS: 610.521
CH$SMILES: OCC1OC(C(O)C(O)C1O)C1=C(O)C(C2OC(CO)C(O)C(O)C2O)=C2OC(=CC(=O)C2=C1O)C1=CC(O)=C(O)C=C1
CH$IUPAC: InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2
CH$LINK: INCHIKEY ZLPSOQFIIQIIAX-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 3.077283
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 609.14610844783

PK$SPLASH: splash10-0a4i-0007509000-d24ed6e1934e0e0c14d2
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  257.03006 6.0 6
  273.07544 6.0 6
  281.63739 9.0 9
  297.03607 5.0 5
  298.04486 26.0 26
  299.05865 16.0 16
  300.06549 6.0 6
  309.06665 9.0 9
  310.05386 5.0 5
  311.0444 10.0 10
  311.06036 11.0 11
  312.05475 11.0 11
  312.06787 34.0 34
  313.06958 32.0 32
  314.94913 6.0 6
  321.03717 7.0 7
  323.05106 13.0 13
  327.04605 6.0 6
  327.06302 9.0 9
  328.07324 8.0 8
  332.74231 6.0 6
  339.05286 71.0 71
  340.05338 34.0 34
  341.05182 8.0 8
  341.06754 18.0 18
  351.04501 6.0 6
  352.05362 6.0 6
  353.05042 5.0 5
  353.07599 10.0 10
  357.05435 17.0 17
  367.0383 9.0 9
  367.04837 6.0 6
  369.06183 320.0 320
  370.05557 65.0 65
  371.06433 38.0 38
  371.07877 14.0 14
  372.06613 9.0 9
  381.05984 35.0 35
  382.05219 7.0 7
  399.07236 188.0 188
  399.10538 6.0 6
  400.07117 25.0 25
  400.08957 8.0 8
  401.07004 9.0 9
  401.08603 6.0 6
  406.07739 6.0 6
  411.06918 33.0 33
  423.0809 8.0 8
  424.10138 8.0 8
  425.0748 6.0 6
  429.05127 5.0 5
  429.08151 49.0 49
  430.10394 12.0 12
  442.09161 9.0 9
  453.08804 5.0 5
  459.09378 39.0 39
  471.09732 37.0 37
  475.09091 13.0 13
  482.67526 6.0 6
  487.07883 7.0 7
  487.09219 6.0 6
  489.10046 301.0 301
  489.15341 6.0 6
  489.38916 6.0 6
  490.09628 59.0 59
  490.11542 38.0 38
  501.09943 27.0 27
  507.08093 5.0 5
  519.11145 59.0 59
  520.11481 13.0 13
  520.13281 12.0 12
  580.13849 9.0 9
  600.39575 6.0 6
  607.11188 17.0 17
  607.13269 73.0 73
  608.13147 143.0 143
  609.14563 1000.0 999
//