ACCESSION: MSBNK-RIKEN-PR306403
RECORD_TITLE: Quercetin-3-O-rutinoside; 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$NAME: Quercetin-3-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-3-O-glycosides
CH$FORMULA: C₂₇H₃₀O₁₆
CH$EXACT_MASS: 610.521
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
CH$LINK: INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-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 3.862367
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$SPLASH: splash10-0fk9-0292000000-b1ae8befb3fbd1137f03
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  107.01192 31.0 31
  108.01878 28.0 28
  109.02776 9.0 9
  119.01564 9.0 9
  121.02222 8.0 8
  121.02889 20.0 20
  135.01303 5.0 5
  136.01585 9.0 9
  137.02095 10.0 10
  143.04417 6.0 6
  145.02635 6.0 6
  147.04361 8.0 8
  148.01639 16.0 16
  148.94188 7.0 7
  149.02325 8.0 8
  151.00244 213.0 213
  151.82849 5.0 5
  152.00435 14.0 14
  158.06216 5.0 5
  160.05432 8.0 8
  161.02019 9.0 9
  163.00134 31.0 31
  163.0094 13.0 13
  164.0052 8.0 8
  164.01364 6.0 6
  165.02342 11.0 11
  171.04263 8.0 8
  172.04135 10.0 10
  178.9982 72.0 72
  187.03815 14.0 14
  189.02252 8.0 8
  198.03133 9.0 9
  201.0504 13.0 13
  202.05502 5.0 5
  205.75935 5.0 5
  211.04102 41.0 41
  215.03055 8.0 8
  216.04137 13.0 13
  217.04457 10.0 10
  226.02457 28.0 28
  227.02858 20.0 20
  227.0403 20.0 20
  228.44928 7.0 7
  229.0515 32.0 32
  231.02612 7.0 7
  239.03915 11.0 11
  240.03603 8.0 8
  242.02148 19.0 19
  242.03503 6.0 6
  243.02791 183.0 183
  244.02763 6.0 6
  244.03758 13.0 13
  245.04901 24.0 24
  254.02454 25.0 25
  255.02875 437.0 437
  256.03036 112.0 112
  257.0368 19.0 19
  258.04019 5.0 5
  259.02966 5.0 5
  269.01215 5.0 5
  271.02396 1000.0 999
  272.02124 100.0 100
  272.03299 89.0 89
  273.03116 37.0 37
  283.02298 10.0 10
  284.01953 7.0 7
  284.03531 6.0 6
  299.00827 7.0 7
  299.022 21.0 21
  300.026 445.0 445
  301.03217 111.0 111
  303.03281 10.0 10
  573.47247 6.0 6
//