ACCESSION: MSBNK-RIKEN-PR307088
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$SPLASH: splash10-0ue9-0009200000-82ee3b8eda1aa3967934
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
  105.03604 8.0 8
  163.0368 6.0 6
  197.06491 7.0 7
  201.0638 10.0 10
  204.71368 10.0 10
  221.03787 6.0 6
  221.04921 15.0 15
  233.03665 7.0 7
  233.04823 12.0 12
  237.44815 9.0 9
  237.56073 7.0 7
  239.07826 5.0 5
  244.62329 6.0 6
  245.03813 6.0 6
  245.05066 7.0 7
  246.04434 10.0 10
  248.0896 5.0 5
  251.0903 6.0 6
  275.06104 12.0 12
  282.05704 12.0 12
  283.05676 12.0 12
  294.06863 6.0 6
  296.05878 6.0 6
  296.06912 7.0 7
  297.07468 28.0 28
  297.08572 13.0 13
  298.07794 5.0 5
  299.29749 6.0 6
  307.05264 5.0 5
  307.08093 9.0 9
  309.07483 6.0 6
  309.08597 5.0 5
  311.05453 36.0 36
  311.47244 6.0 6
  312.05533 7.0 7
  312.07489 6.0 6
  323.04718 18.0 18
  323.06125 8.0 8
  323.08701 5.0 5
  324.07275 5.0 5
  324.082 10.0 10
  325.06998 73.0 73
  325.64734 6.0 6
  326.06525 6.0 6
  326.50146 5.0 5
  327.08371 10.0 10
  335.38498 5.0 5
  337.05676 6.0 6
  341.07285 5.0 5
  350.17831 7.0 7
  350.78195 6.0 6
  351.04846 6.0 6
  353.06519 1000.0 999
  353.11621 6.0 6
  354.06696 228.0 228
  355.07047 20.0 20
  355.08954 6.0 6
  356.07709 11.0 11
  356.08817 14.0 14
  357.0802 5.0 5
  359.94241 5.0 5
  365.05408 12.0 12
  365.06909 48.0 48
  366.06033 13.0 13
  366.8743 9.0 9
  367.09134 12.0 12
  377.05411 6.0 6
  378.05786 7.0 7
  379.0726 23.0 23
  381.06116 6.0 6
  383.07495 649.0 648
  383.61157 6.0 6
  384.07947 135.0 135
  385.06839 14.0 14
  385.10165 7.0 7
  386.07977 12.0 12
  391.09097 5.0 5
  395.07947 77.0 77
  396.07217 14.0 14
  396.08646 29.0 29
  397.10834 5.0 5
  398.22751 7.0 7
  409.10004 6.0 6
  413.09103 67.0 67
  414.09805 31.0 31
  420.06622 7.0 7
  421.08029 8.0 8
  425.08521 36.0 36
  426.08942 18.0 18
  427.11346 12.0 12
  437.08618 11.0 11
  443.10022 7.0 7
  455.10403 12.0 12
  456.06863 5.0 5
  456.11105 25.0 25
  459.11298 6.0 6
  473.1077 244.0 244
  473.14389 9.0 9
  473.93991 6.0 6
  474.10873 53.0 53
  474.12457 34.0 34
  474.14383 13.0 13
  475.11136 21.0 21
  480.10962 7.0 7
  485.10385 12.0 12
  486.11954 6.0 6
  503.0986 8.0 8
  503.11911 68.0 68
  504.11359 13.0 13
  515.11157 12.0 12
  518.13782 6.0 6
  528.11664 5.0 5
  533.11328 5.0 5
  575.14673 14.0 14
  593.14191 96.0 96
  593.17596 5.0 5
//