ACCESSION: MSBNK-RIKEN-PR302143
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$SPLASH: splash10-000t-0030950000-9e74bfdb7f2728dd6b50
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  85.0296 26.0 26
  127.04079 18.0 18
  129.01799 20.0 20
  129.05014 14.0 14
  147.06316 22.0 22
  195.03162 11.0 11
  249.00014 10.0 10
  257.0983 25.0 25
  275.87482 12.0 12
  287.0712 117.0 117
  287.09094 529.0 528
  287.10889 30.0 30
  288.09109 63.0 63
  288.09918 99.0 99
  289.11591 25.0 25
  309.11902 12.0 12
  311.08319 20.0 20
  313.48898 10.0 10
  323.07141 22.0 22
  329.10577 21.0 21
  330.10153 60.0 60
  349.34674 12.0 12
  353.11615 39.0 39
  383.06735 15.0 15
  397.12494 30.0 30
  407.09128 19.0 19
  415.13275 131.0 131
  415.15842 21.0 21
  416.11951 32.0 32
  416.13974 34.0 34
  416.15701 20.0 20
  417.14734 14.0 14
  431.09561 17.0 17
  431.12741 150.0 150
  431.15234 30.0 30
  431.23346 17.0 17
  431.96347 11.0 11
  432.07706 18.0 18
  432.12485 18.0 18
  432.13986 76.0 76
  433.05045 11.0 11
  433.14816 722.0 721
  434.14362 57.0 57
  434.16257 101.0 101
  434.18491 12.0 12
  435.1586 25.0 25
  436.15457 59.0 59
  448.54358 11.0 11
  449.14682 494.0 494
  450.14447 67.0 67
  450.15805 69.0 69
  457.13098 15.0 15
  457.14661 15.0 15
  473.1434 10.0 10
  475.15573 17.0 17
  524.16028 20.0 20
  541.17096 62.0 62
  542.18933 10.0 10
  544.17389 17.0 17
  559.14264 44.0 44
  559.1875 34.0 34
  560.21558 17.0 17
  577.17902 40.0 40
  577.19452 28.0 28
  594.52271 14.0 14
  594.68311 14.0 14
  595.12628 31.0 31
  595.20264 1000.0 999
//