ACCESSION: MSBNK-RIKEN-PR302118
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-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: registered in RIKEN PlaSMA

CH$NAME: isosakuranetin-7-O-neohesperidoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₈H₃₄O₁₄
CH$EXACT_MASS: 594.566
CH$SMILES: COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C=C2O1
CH$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/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
CH$LINK: INCHIKEY NLAWPKPYBMEWIR-SKYQDXIQSA-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 5.41535
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 595.2021322

PK$SPLASH: splash10-000i-0193410000-c6ba475923ebd6346af3
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  63.04399 19.0 19
  71.04787 15.0 15
  85.00746 13.0 13
  85.03024 20.0 20
  85.04966 14.0 14
  145.05078 10.0 10
  147.06456 17.0 17
  153.01483 111.0 111
  154.02422 38.0 38
  161.06305 11.0 11
  162.0668 13.0 13
  165.00594 13.0 13
  179.07458 17.0 17
  195.02814 57.0 57
  204.03711 13.0 13
  208.06682 12.0 12
  215.03087 13.0 13
  219.02422 61.0 61
  221.0312 11.0 11
  223.68048 17.0 17
  231.03549 10.0 10
  243.02341 14.0 14
  245.02554 12.0 12
  245.04495 38.0 38
  246.5079 11.0 11
  247.04123 12.0 12
  263.05679 74.0 74
  264.05841 26.0 26
  283.06708 15.0 15
  286.67905 12.0 12
  287.09244 1000.0 999
  288.06888 21.0 21
  288.09259 124.0 124
  289.09454 12.0 12
  291.15881 10.0 10
  299.08282 13.0 13
  299.09351 15.0 15
  311.07852 30.0 30
  311.10129 30.0 30
  312.09314 14.0 14
  322.06744 21.0 21
  323.09219 15.0 15
  325.11319 17.0 17
  329.08725 77.0 77
  329.10632 63.0 63
  335.59027 12.0 12
  352.11115 11.0 11
  353.10031 14.0 14
  354.09378 11.0 11
  354.12033 23.0 23
  365.10428 10.0 10
  366.08575 25.0 25
  366.12207 11.0 11
  369.09442 13.0 13
  397.12955 94.0 94
  397.14761 18.0 18
  398.14737 12.0 12
  415.11295 58.0 58
  415.14478 80.0 80
  431.1088 11.0 11
  431.11877 29.0 29
  431.13849 33.0 33
  432.10962 11.0 11
  433.05472 15.0 15
  433.11023 17.0 17
  433.12994 45.0 45
  433.15219 239.0 239
  434.14755 93.0 93
  439.15677 11.0 11
  449.11816 17.0 17
  449.1394 74.0 74
  449.16235 10.0 10
  450.13315 10.0 10
  450.15775 20.0 20
  473.15591 10.0 10
  475.16034 20.0 20
  479.09744 10.0 10
  491.11441 10.0 10
  541.17151 31.0 31
  577.19434 24.0 24
  595.17352 14.0 14
  595.1983 116.0 116
  595.21552 88.0 88
//