ACCESSION: MSBNK-RIKEN-PR302136
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$SPLASH: splash10-000i-0392000000-5f835c439f5adb9260a2
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  69.03223 18.0 18
  71.05019 20.0 20
  84.80076 17.0 17
  85.01839 35.0 35
  85.02792 68.0 68
  87.04068 20.0 20
  129.05098 78.0 78
  129.05716 40.0 40
  147.06064 18.0 18
  148.06926 20.0 20
  152.98784 19.0 19
  153.00302 19.0 19
  153.01985 156.0 156
  154.024 68.0 68
  161.06403 32.0 32
  165.01836 20.0 20
  172.73122 18.0 18
  177.00961 30.0 30
  177.0161 31.0 31
  179.01424 20.0 20
  179.03401 37.0 37
  180.02696 16.0 16
  181.01622 13.0 13
  192.00964 18.0 18
  192.76089 12.0 12
  195.02287 37.0 37
  195.03212 102.0 102
  196.01985 18.0 18
  196.02893 22.0 22
  196.03806 19.0 19
  201.02029 22.0 22
  207.06932 20.0 20
  218.99934 18.0 18
  219.02109 37.0 37
  219.03233 81.0 81
  220.03494 39.0 39
  231.03311 31.0 31
  235.0193 35.0 35
  245.02921 25.0 25
  245.04443 18.0 18
  246.041 20.0 20
  247.03133 21.0 21
  249.0314 18.0 18
  258.0509 13.0 13
  261.04971 13.0 13
  262.03369 13.0 13
  263.05304 54.0 54
  263.06467 78.0 78
  264.0661 71.0 71
  269.07904 15.0 15
  271.06985 20.0 20
  280.05008 16.0 16
  281.06964 84.0 84
  285.02362 13.0 13
  287.04294 20.0 20
  287.06564 57.0 57
  287.09119 1000.0 999
  288.08893 140.0 140
  288.10172 95.0 95
  289.08682 15.0 15
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  300.10367 57.0 57
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  329.10162 21.0 21
  329.12036 21.0 21
  330.07471 17.0 17
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  353.091 56.0 56
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  354.1041 32.0 32
  361.77753 18.0 18
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  365.11801 23.0 23
  366.28232 14.0 14
  368.13971 25.0 25
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  414.12759 15.0 15
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  431.11908 18.0 18
  432.14368 49.0 49
  434.147 22.0 22
  434.16382 12.0 12
  491.46375 28.0 28
//