ACCESSION: MSBNK-RIKEN-PR307113
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$SPLASH: splash10-0a4i-0006519000-c4783d629a8501a87208
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  121.60299 5.0 5
  145.06433 6.0 6
  177.01756 5.0 5
  233.05807 6.0 6
  244.03069 9.0 9
  272.03305 7.0 7
  289.04391 10.0 10
  296.14349 9.0 9
  297.0303 5.0 5
  298.03864 5.0 5
  298.07401 5.0 5
  309.04068 6.0 6
  312.05432 13.0 13
  312.06525 8.0 8
  313.07614 19.0 19
  314.44519 5.0 5
  323.05206 6.0 6
  327.04758 20.0 20
  327.06097 10.0 10
  328.97205 6.0 6
  339.05145 51.0 51
  340.05206 10.0 10
  340.07129 5.0 5
  341.0575 11.0 11
  341.06699 17.0 17
  351.06165 8.0 8
  355.04163 8.0 8
  356.05417 5.0 5
  368.04727 9.0 9
  369.06024 275.0 275
  370.04761 16.0 16
  370.06726 57.0 57
  371.06775 9.0 9
  371.09076 7.0 7
  381.05997 30.0 30
  383.0892 8.0 8
  383.14575 5.0 5
  385.16013 5.0 5
  395.08423 6.0 6
  399.07352 157.0 157
  399.11066 6.0 6
  400.06168 11.0 11
  400.08572 28.0 28
  411.08319 16.0 16
  412.08298 5.0 5
  424.06747 6.0 6
  429.08096 35.0 35
  430.07547 15.0 15
  430.08826 23.0 23
  431.07883 9.0 9
  432.10568 5.0 5
  441.08298 16.0 16
  459.07974 19.0 19
  459.11493 5.0 5
  465.07159 12.0 12
  471.08716 31.0 31
  471.10748 12.0 12
  473.10721 7.0 7
  475.08881 13.0 13
  476.08585 5.0 5
  489.10184 245.0 245
  489.39279 5.0 5
  490.10312 117.0 117
  491.1084 12.0 12
  501.92615 5.0 5
  519.11298 67.0 67
  520.11005 7.0 7
  531.09967 5.0 5
  531.1217 5.0 5
  543.07562 5.0 5
  561.10968 10.0 10
  562.14172 7.0 7
  573.14447 7.0 7
  579.12061 6.0 6
  579.15094 10.0 10
  580.12372 13.0 13
  581.14368 5.0 5
  607.11462 13.0 13
  607.13281 21.0 21
  607.15546 6.0 6
  608.13269 78.0 78
  609.14673 1000.0 999
//