ACCESSION: MSBNK-RIKEN-PR302154
RECORD_TITLE: isosakuranetin-7-O-rutinoside; 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$NAME: isosakuranetin-7-O-rutinoside
CH$COMPOUND_CLASS: Flavonoid-7-O-glycosides
CH$FORMULA: C₂₈H₃₄O₁₄
CH$EXACT_MASS: 594.566
CH$SMILES: COC1=CC=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1
CH$IUPAC: InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
CH$LINK: INCHIKEY RMCRQBAILCLJGU-HIBKWJPLSA-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 5.327617
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$SPLASH: splash10-000j-0392520000-33ffc6e3405391800c80
PK$NUM_PEAK: 146
PK$PEAK: m/z int. rel.int.
  59.38695 8.0 8
  71.04109 8.0 8
  71.04952 20.0 20
  72.05403 21.0 21
  73.05391 15.0 15
  85.02641 60.0 60
  85.03207 25.0 25
  87.04608 9.0 9
  99.04733 11.0 11
  111.04977 17.0 17
  129.04457 11.0 11
  129.05473 83.0 83
  135.08235 9.0 9
  145.05061 24.0 24
  147.05969 7.0 7
  147.06561 23.0 23
  151.03598 9.0 9
  153.00705 11.0 11
  153.01784 69.0 69
  154.01355 7.0 7
  155.01624 10.0 10
  161.05295 15.0 15
  161.06073 18.0 18
  161.06825 9.0 9
  165.0215 12.0 12
  171.58043 13.0 13
  179.02246 9.0 9
  191.0316 13.0 13
  195.0083 10.0 10
  195.02882 209.0 209
  196.02452 15.0 15
  207.03024 11.0 11
  214.83929 10.0 10
  217.02744 12.0 12
  217.05856 12.0 12
  219.02028 16.0 16
  219.03004 21.0 21
  237.02966 7.0 7
  237.05396 14.0 14
  245.03514 13.0 13
  245.04424 17.0 17
  245.05104 7.0 7
  245.08009 12.0 12
  246.02898 10.0 10
  246.04033 11.0 11
  246.04968 14.0 14
  256.09018 7.0 7
  261.0271 11.0 11
  261.04559 13.0 13
  261.34778 7.0 7
  262.05435 11.0 11
  263.04837 29.0 29
  263.06076 63.0 63
  263.85648 7.0 7
  264.06854 28.0 28
  267.61166 7.0 7
  279.0386 9.0 9
  279.05856 9.0 9
  280.05283 10.0 10
  281.06085 39.0 39
  281.25446 9.0 9
  282.06494 7.0 7
  285.45621 7.0 7
  286.78122 7.0 7
  287.03513 7.0 7
  287.0925 1000.0 999
  287.34018 7.0 7
  288.08926 95.0 95
  288.09958 67.0 67
  288.1109 19.0 19
  289.10162 19.0 19
  290.10336 11.0 11
  295.60724 8.0 8
  297.05927 9.0 9
  298.05566 7.0 7
  299.09177 17.0 17
  300.09726 7.0 7
  313.05685 9.0 9
  329.08887 26.0 26
  329.10406 50.0 50
  329.11545 22.0 22
  330.10059 17.0 17
  335.55914 9.0 9
  337.11716 14.0 14
  338.10446 9.0 9
  339.09045 10.0 10
  353.05975 12.0 12
  353.09091 19.0 19
  353.10437 11.0 11
  353.12637 12.0 12
  354.08954 9.0 9
  354.10071 13.0 13
  355.10727 9.0 9
  363.08942 7.0 7
  377.10382 9.0 9
  379.10114 9.0 9
  380.09811 16.0 16
  380.11011 7.0 7
  395.11694 7.0 7
  396.10431 10.0 10
  396.11694 11.0 11
  396.13492 10.0 10
  397.10721 8.0 8
  397.1283 104.0 104
  398.1192 19.0 19
  398.13412 11.0 11
  399.13803 8.0 8
  407.11685 14.0 14
  413.10159 9.0 9
  413.14676 7.0 7
  415.11127 16.0 16
  415.12799 59.0 59
  415.14743 21.0 21
  415.26819 11.0 11
  419.14127 7.0 7
  431.11096 14.0 14
  431.12778 44.0 44
  431.15121 13.0 13
  432.13782 21.0 21
  433.09036 20.0 20
  433.14737 332.0 332
  434.12012 9.0 9
  434.1528 54.0 54
  435.16608 17.0 17
  440.13577 8.0 8
  443.11481 12.0 12
  447.10864 7.0 7
  449.10092 13.0 13
  449.12793 83.0 83
  449.1521 86.0 86
  450.1427 73.0 73
  457.14532 27.0 27
  463.12732 9.0 9
  473.12698 21.0 21
  479.12595 14.0 14
  512.12451 16.0 16
  541.18323 10.0 10
  559.16956 13.0 13
  559.19348 15.0 15
  560.17438 13.0 13
  577.22662 10.0 10
  594.83124 11.0 11
  595.05066 10.0 10
  595.14844 13.0 13
  595.19574 244.0 244
  595.2254 39.0 39
//