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MassBank Record: PR310466

isosakuranetin-7-O-neohesperidoside; LC-ESI-QTOF; MS2

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

ACCESSION: PR310466
RECORD_TITLE: isosakuranetin-7-O-neohesperidoside; 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-1

CH$NAME: isosakuranetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonol O-glycosides
CH$FORMULA: C28H34O14
CH$EXACT_MASS: 594.566
CH$SMILES: COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C=C2O
CH$IUPAC: InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3
CH$LINK: INCHIKEY NLAWPKPYBMEWIR-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 5.42
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 595.20213

PK$SPLASH: splash10-000i-0193410000-49bb441a7f1997d50f1e
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  63.04399 34.0 19
  71.04787 27.0 15
  85.00746 23.0 13
  85.03024 35.0 20
  85.04966 25.0 14
  145.05078 18.0 10
  147.06456 30.0 17
  153.01483 198.0 111
  154.02422 67.0 38
  161.06305 19.0 11
  162.0668 24.0 13
  165.00594 23.0 13
  179.07458 30.0 17
  195.02814 102.0 57
  204.03711 24.0 13
  208.06682 22.0 12
  215.03087 23.0 13
  219.02422 108.0 61
  221.0312 20.0 11
  223.68048 31.0 17
  231.03549 17.0 10
  243.02341 25.0 14
  245.02554 22.0 12
  245.04495 67.0 38
  246.5079 20.0 11
  247.04123 21.0 12
  263.05679 131.0 74
  264.05841 46.0 26
  283.06708 26.0 15
  286.67905 21.0 12
  287.09244 1778.0 999
  288.06888 37.0 21
  288.09259 221.0 124
  289.09454 22.0 12
  291.15881 18.0 10
  299.08282 24.0 13
  299.09351 26.0 15
  311.07852 53.0 30
  311.10129 53.0 30
  312.09314 25.0 14
  322.06744 37.0 21
  323.09219 27.0 15
  325.11319 30.0 17
  329.08725 137.0 77
  329.10632 112.0 63
  335.59027 22.0 12
  352.11115 20.0 11
  353.10031 25.0 14
  354.09378 19.0 11
  354.12033 41.0 23
  365.10428 18.0 10
  366.08575 44.0 25
  366.12207 20.0 11
  369.09442 24.0 13
  397.12955 168.0 94
  397.14761 32.0 18
  398.14737 21.0 12
  415.11295 103.0 58
  415.14478 142.0 80
  431.1088 19.0 11
  431.11877 51.0 29
  431.13849 59.0 33
  432.10962 20.0 11
  433.05472 26.0 15
  433.11023 30.0 17
  433.12994 80.0 45
  433.15219 425.0 239
  434.14755 166.0 93
  439.15677 20.0 11
  449.11816 30.0 17
  449.1394 132.0 74
  449.16235 18.0 10
  450.13315 17.0 10
  450.15775 35.0 20
  473.15591 17.0 10
  475.16034 35.0 20
  479.09744 18.0 10
  491.11441 18.0 10
  541.17151 55.0 31
  577.19434 42.0 24
  595.17352 25.0 14
  595.1983 207.0 116
  595.21552 156.0 88
//

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