ACCESSION: MSBNK-RIKEN-PR302537
RECORD_TITLE: Apigenin-8-C-glucoside-2'-rhamnoside; 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$NAME: Apigenin-8-C-glucoside-2'-rhamnoside
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₇H₃₀O₁₄
CH$EXACT_MASS: 578.523
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
CH$LINK: INCHIKEY LYGPBZVKGHHTIE-HUBYJIGHSA-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 3.8372
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 579.1708321

PK$SPLASH: splash10-02u1-0019600000-6c97f94d20bffea1062f
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  55.01928 5.0 5
  71.04795 6.0 6
  85.02934 7.0 7
  119.04666 6.0 6
  121.02296 6.0 6
  150.58624 6.0 6
  217.03369 9.0 9
  217.04483 11.0 11
  237.9458 7.0 7
  243.03038 25.0 25
  244.07521 7.0 7
  260.20163 6.0 6
  271.05508 35.0 35
  271.06677 34.0 34
  272.05811 7.0 7
  272.07065 16.0 16
  273.7424 6.0 6
  276.59961 6.0 6
  283.01486 6.0 6
  283.05038 59.0 59
  283.06213 217.0 217
  284.03354 14.0 14
  284.05753 27.0 27
  284.0686 36.0 36
  285.06714 9.0 9
  295.03705 10.0 10
  295.05548 35.0 35
  295.06717 58.0 58
  295.08246 11.0 11
  296.06042 32.0 32
  297.06775 17.0 17
  305.06662 9.0 9
  307.05347 12.0 12
  307.06766 11.0 11
  311.06503 21.0 21
  312.0715 7.0 7
  313.02652 12.0 12
  313.06812 704.0 703
  313.08057 233.0 233
  314.07141 129.0 129
  314.08615 58.0 58
  315.08005 23.0 23
  316.06778 6.0 6
  323.02167 6.0 6
  323.09152 48.0 48
  323.10834 13.0 13
  324.0578 15.0 15
  324.07022 17.0 17
  324.08484 9.0 9
  325.01324 5.0 5
  325.06091 11.0 11
  325.082 25.0 25
  326.07532 6.0 6
  337.01086 9.0 9
  337.0383 8.0 8
  337.06976 245.0 245
  337.92865 6.0 6
  338.04294 7.0 7
  338.07068 54.0 54
  339.07217 10.0 10
  341.07224 6.0 6
  343.08063 112.0 112
  343.09662 19.0 19
  344.08328 27.0 27
  345.08124 9.0 9
  349.064 7.0 7
  349.08286 6.0 6
  351.04703 16.0 16
  351.07224 42.0 42
  351.08783 66.0 66
  351.12585 6.0 6
  352.0762 26.0 26
  352.09637 11.0 11
  355.06796 8.0 8
  355.08011 35.0 35
  355.10745 5.0 5
  356.09003 14.0 14
  357.08997 6.0 6
  367.08359 359.0 359
  368.0625 19.0 19
  368.0795 62.0 62
  369.07797 18.0 18
  369.09503 7.0 7
  377.82071 5.0 5
  379.08279 274.0 274
  380.06122 16.0 16
  380.08109 25.0 25
  380.10852 8.0 8
  381.07877 8.0 8
  381.10767 5.0 5
  396.98361 6.0 6
  397.01309 10.0 10
  397.04932 23.0 23
  397.08121 245.0 245
  397.09741 490.0 490
  398.08215 75.0 75
  398.10077 112.0 112
  399.05042 6.0 6
  399.09967 25.0 25
  410.02618 9.0 9
  415.09763 672.0 671
  415.11255 329.0 329
  415.97574 11.0 11
  416.0394 12.0 12
  416.09259 97.0 97
  416.10959 130.0 130
  417.09055 11.0 11
  417.11215 36.0 36
  433.03616 8.0 8
  433.05176 7.0 7
  433.10995 1000.0 999
  433.12848 188.0 188
  433.17233 6.0 6
  434.09662 63.0 63
  434.11578 190.0 190
  435.11584 52.0 52
  435.13907 11.0 11
  459.12064 9.0 9
  579.13995 11.0 11
  579.16107 16.0 16
  579.18726 18.0 18
  579.20471 14.0 14
//