ACCESSION: MSBNK-RIKEN-PR302817
RECORD_TITLE: Quercetin; 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$NAME: Quercetin
CH$COMPOUND_CLASS: Flavonols
CH$FORMULA: C₁₅H₁₀O₇
CH$EXACT_MASS: 302.238
CH$SMILES: OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1
CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
CH$LINK: INCHIKEY REFJWTPEDVJJIY-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 5.3665
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 303.0499291

PK$SPLASH: splash10-056r-1900000000-193b35727d82ac4aa1ce
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  55.01565 34.0 34
  67.01389 48.0 48
  67.02052 42.0 42
  68.24757 39.0 39
  68.993 113.0 113
  68.99873 290.0 290
  69.03272 131.0 131
  71.01156 39.0 39
  77.03275 42.0 42
  77.03996 51.0 51
  78.04317 32.0 32
  79.01291 62.0 62
  79.01729 44.0 44
  79.62671 44.0 44
  81.02608 35.0 35
  81.03422 191.0 191
  83.01765 41.0 41
  91.01762 42.0 42
  91.05573 62.0 62
  92.54478 42.0 42
  94.28618 30.0 30
  95.04486 46.0 46
  97.02142 64.0 64
  98.04446 35.0 35
  101.03709 37.0 37
  103.03357 44.0 44
  103.04199 30.0 30
  103.05416 35.0 35
  105.03022 71.0 71
  105.0706 35.0 35
  107.0363 37.0 37
  107.04771 83.0 83
  109.01805 42.0 42
  109.02445 198.0 198
  109.02969 166.0 166
  109.03606 42.0 42
  110.03018 37.0 37
  111.00422 44.0 44
  111.01696 78.0 78
  111.95483 34.0 34
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  115.00862 30.0 30
  115.05033 326.0 326
  115.17932 53.0 53
  116.05759 50.0 50
  117.03262 97.0 97
  117.06828 108.0 108
  117.22355 67.0 67
  117.85886 44.0 44
  118.04086 73.0 73
  121.01875 62.0 62
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  127.05316 1000.0 999
  127.06804 39.0 39
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  136.98198 55.0 55
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  153.0069 60.0 60
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  159.0405 39.0 39
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  165.01213 81.0 81
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  173.05939 154.0 154
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  179.04076 53.0 53
  182.04156 80.0 80
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  183.04677 158.0 158
  184.04654 44.0 44
  186.05463 64.0 64
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  187.04364 74.0 74
  194.01917 37.0 37
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  211.0327 35.0 35
  219.02461 48.0 48
  227.99423 48.0 48
  229.03111 35.0 35
  229.05066 117.0 117
//