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MassBank Record: PR309241

Flavonol base + 3O, O-Hex+C6H9O4; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR309241
RECORD_TITLE: Flavonol base + 3O, O-Hex+C6H9O4; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: Flavonol base + 3O, O-Hex+C6H9O4
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C27H28O15
CH$EXACT_MASS: 592.506
CH$SMILES: O=C(O)CC(O)(C)CC(=O)OCC4OC(OC=2C(=O)C3=C(O)C=C(O)C=C3(OC=2(C1=CC=C(O)C=C1)))C(O)C(O)C4(O)
CH$IUPAC: InChI=1S/C27H28O15/c1-27(38,8-17(31)32)9-18(33)39-10-16-20(34)22(36)23(37)26(41-16)42-25-21(35)19-14(30)6-13(29)7-15(19)40-24(25)11-2-4-12(28)5-3-11/h2-7,16,20,22-23,26,28-30,34,36-38H,8-10H2,1H3,(H,31,32)
CH$LINK: INCHIKEY ZALWWUJLKFBCQF-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 4.5
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 591.1342

PK$SPLASH: splash10-000l-0090570000-0c38a71324e82f5f76dd
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  57.03794 56.0 24
  78.043 19.0 8
  128.0338 18.0 8
  161.04027 28.0 12
  170.39839 18.0 8
  185.06064 19.0 8
  201.91589 33.0 14
  203.03801 21.0 9
  213.04749 22.0 9
  218.76305 18.0 8
  227.0336 34.0 15
  227.0405 17.0 7
  229.04654 47.0 20
  239.04137 20.0 9
  244.80815 24.0 10
  251.29611 36.0 15
  255.02982 103.0 44
  256.0383 53.0 23
  257.04694 21.0 9
  259.04709 25.0 11
  269.03586 18.0 8
  284.03354 959.0 410
  285.03882 1650.0 705
  285.94028 18.0 8
  286.03824 128.0 55
  286.04578 45.0 19
  287.0611 18.0 8
  307.05481 30.0 13
  324.06732 23.0 10
  344.54019 18.0 8
  447.08081 237.0 101
  447.0928 523.0 223
  448.07861 20.0 9
  448.09793 115.0 49
  449.09363 20.0 9
  450.11575 25.0 11
  478.07523 21.0 9
  489.10458 692.0 296
  489.15005 18.0 8
  490.09451 112.0 48
  490.1116 149.0 64
  491.11078 21.0 9
  529.12885 127.0 54
  529.16638 18.0 8
  530.14508 41.0 18
  530.40179 20.0 9
  531.10712 24.0 10
  552.66705 18.0 8
  589.11365 31.0 13
  591.13409 2338.0 999
//

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