ACCESSION: MSBNK-RIKEN-PR310897
RECORD_TITLE: Flavonol base + 3O; 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: Annotation level-3

CH$NAME: Flavonol base + 3O
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.239
CH$SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3
CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
CH$LINK: INCHIKEY IYRMWMYZSQPJKC-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 4.37
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 287.055

PK$SPLASH: splash10-000i-0290000000-1ce1dd99fb9e2dd10d93
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  65.03642 40.0 11
  69.00157 21.0 6
  95.04881 22.0 6
  105.0302 58.0 16
  105.0345 34.0 10
  107.04916 29.0 8
  111.01124 17.0 5
  116.05983 34.0 10
  117.07256 25.0 7
  121.02531 81.0 23
  121.03046 24.0 7
  128.06329 25.0 7
  133.02737 50.0 14
  135.04218 20.0 6
  137.02162 76.0 21
  145.07263 20.0 6
  146.07417 18.0 5
  153.00089 17.0 5
  153.01056 68.0 19
  153.0213 42.0 12
  153.02736 29.0 8
  157.05957 30.0 8
  157.07755 17.0 5
  158.0739 19.0 5
  159.11246 30.0 8
  163.04208 33.0 9
  165.01602 103.0 29
  166.02287 18.0 5
  167.05885 19.0 5
  171.03903 20.0 6
  171.98245 20.0 6
  174.05739 30.0 8
  181.00832 20.0 6
  187.60716 23.0 6
  189.05724 40.0 11
  203.0768 19.0 5
  213.03192 20.0 6
  213.05409 92.0 26
  231.07039 17.0 5
  241.05995 49.0 14
  242.03029 25.0 7
  242.04735 21.0 6
  243.06734 17.0 5
  258.04553 53.0 15
  259.06165 44.0 12
  260.06177 19.0 5
  260.07129 19.0 5
  269.01779 19.0 5
  269.04477 64.0 18
  273.08636 18.0 5
  280.18665 17.0 5
  287.01514 43.0 12
  287.03018 73.0 20
  287.05533 3571.0 999
//