ACCESSION: MSBNK-RIKEN-PR310939
RECORD_TITLE: Flavonol base + 4O, O-Hex-dHex-Hex-Coumaroyl; 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$NAME: Flavonol base + 4O, O-Hex-dHex-Hex-Coumaroyl
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C₄₂H₄₆O₂₃
CH$EXACT_MASS: 918.807
CH$SMILES: O=C(OCC6OC(OC5C(OC=3C(=O)C4=C(O)C=C(OC1OC(CO)C(O)C(O)C1(O))C=C4(OC=3(C=2C=CC(O)=C(O)C=2)))OC(C)C(O)C5(O))C(O)C(O)C6(O))C=CC7=CC=C(O)C=C7
CH$IUPAC: InChI=1S/C42H46O23/c1-15-28(49)34(55)39(65-41-36(57)33(54)30(51)25(63-41)14-58-26(48)9-4-16-2-6-18(44)7-3-16)42(59-15)64-38-31(52)27-22(47)11-19(60-40-35(56)32(53)29(50)24(13-43)62-40)12-23(27)61-37(38)17-5-8-20(45)21(46)10-17/h2-12,15,24-25,28-30,32-36,39-47,49-51,53-57H,13-14H2,1H3
CH$LINK: INCHIKEY SHRUKDVTMUBNTL-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 4.48
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 919.2459

PK$SPLASH: splash10-0gb9-0419300002-00330ca155fe52a73625
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  99.03613 16.0 71
  167.03186 77.0 340
  177.05229 115.0 508
  177.06473 20.0 88
  179.06207 17.0 75
  274.05463 21.0 93
  291.0741 17.0 75
  291.08807 34.0 150
  292.08401 17.0 75
  303.02194 24.0 106
  303.05542 226.0 999
  304.04678 23.0 102
  306.07175 21.0 93
  309.09924 57.0 252
  311.099 48.0 212
  316.05093 50.0 221
  323.11377 20.0 88
  345.05719 16.0 71
  381.07599 20.0 88
  400.33908 17.0 75
  455.15485 52.0 230
  465.09875 62.0 274
  466.10608 21.0 93
  489.11288 23.0 102
  611.14417 16.0 71
  917.36096 19.0 84
  919.1944 37.0 164
  919.22076 34.0 150
  919.26465 68.0 301
//