ACCESSION: MSBNK-RIKEN-PR309262
RECORD_TITLE: Flavonol base + 4O, O-dHex, O-Hex-dHex; 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-2

CH$NAME: Flavonol base + 4O, O-dHex, O-Hex-dHex
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₃₃H₄₀O₂₀
CH$EXACT_MASS: 756.663
CH$SMILES: O=C4C(OC2OC(CO)C(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O)))=C(OC=5C=C(OC3OC(C)C(O)C(O)C3(O))C=C(O)C4=5)C6=CC=C(O)C(O)=C6
CH$IUPAC: InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)21(40)17(8-34)51-33)53-32-27(46)24(43)20(39)10(2)48-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3
CH$LINK: INCHIKEY WLPJMCCYDZFCBL-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.08
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 755.2032

PK$SPLASH: splash10-0a4j-0011401900-c5f0c8cad133629b2b3c
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  179.00557 27.0 9
  180.00124 20.0 6
  202.88687 22.0 7
  270.02444 25.0 8
  272.02365 20.0 6
  298.94254 19.0 6
  299.01785 390.0 126
  299.03561 34.0 11
  299.99527 24.0 8
  300.02863 241.0 78
  301.02246 18.0 6
  301.05453 21.0 7
  302.04306 23.0 7
  324.62421 20.0 6
  325.05423 43.0 14
  343.03644 18.0 6
  369.51532 20.0 6
  386.80859 21.0 7
  419.79251 31.0 10
  431.25366 27.0 9
  440.59354 18.0 6
  440.85147 26.0 8
  446.08307 919.0 297
  446.11118 69.0 22
  447.09171 432.0 140
  447.1445 18.0 6
  448.07108 20.0 6
  448.09161 46.0 15
  448.10565 21.0 7
  492.12222 18.0 6
  500.13321 28.0 9
  504.94577 20.0 6
  575.84058 21.0 7
  591.1347 20.0 6
  609.12341 57.0 18
  609.14557 165.0 53
  609.18256 42.0 14
  610.12805 24.0 8
  610.17261 38.0 12
  611.14404 18.0 6
  611.17487 18.0 6
  611.20612 21.0 7
  625.1095 29.0 9
  644.96649 27.0 9
  717.94067 23.0 7
  736.15271 25.0 8
  754.17303 20.0 6
  754.19818 22.0 7
  755.20215 3086.0 999
  755.25262 92.0 30
//