ACCESSION: MSBNK-RIKEN-PR302569
RECORD_TITLE: Apigenin-8-C-glucoside; 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$NAME: Apigenin-8-C-glucoside
CH$COMPOUND_CLASS: Flavonoid 8-C-glycosides
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.381
CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
CH$LINK: INCHIKEY SGEWCQFRYRRZDC-VPRICQMDSA-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 3.96405
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 433.1129233

PK$SPLASH: splash10-053r-0490000000-98e4bbfb2f0ca34b9ab9
PK$NUM_PEAK: 298
PK$PEAK: m/z int. rel.int.
  55.01884 9.0 9
  57.02729 12.0 12
  68.99239 10.0 10
  69.02591 9.0 9
  69.99832 9.0 9
  79.01505 95.0 95
  79.01994 53.0 53
  80.02282 12.0 12
  85.0295 35.0 35
  85.03371 10.0 10
  86.03306 10.0 10
  91.04685 13.0 13
  92.05257 10.0 10
  93.02622 14.0 14
  93.03178 15.0 15
  95.04674 18.0 18
  97.02986 11.0 11
  99.04781 10.0 10
  103.05389 11.0 11
  106.03442 26.0 26
  107.00951 14.0 14
  107.0517 11.0 11
  109.14936 11.0 11
  110.034 14.0 14
  115.04654 13.0 13
  115.05598 15.0 15
  119.04596 149.0 149
  119.05327 26.0 26
  119.7461 9.0 9
  120.02459 13.0 13
  120.05428 111.0 111
  121.02766 528.0 527
  121.06853 9.0 9
  122.02514 14.0 14
  122.03239 69.0 69
  122.97855 14.0 14
  123.00006 18.0 18
  123.01211 38.0 38
  123.04018 20.0 20
  125.02238 36.0 36
  125.03047 22.0 22
  128.05502 25.0 25
  131.05058 24.0 24
  133.02386 11.0 11
  135.03801 9.0 9
  137.00858 11.0 11
  137.02457 32.0 32
  137.06473 15.0 15
  138.02992 173.0 173
  141.73717 10.0 10
  142.07732 15.0 15
  143.04379 24.0 24
  143.05034 32.0 32
  145.02472 107.0 107
  145.03961 28.0 28
  145.06265 49.0 49
  145.83728 12.0 12
  146.01459 9.0 9
  146.03203 49.0 49
  147.04173 61.0 61
  147.07156 19.0 19
  148.99405 11.0 11
  149.02353 92.0 92
  149.08624 10.0 10
  153.01439 10.0 10
  154.07271 12.0 12
  155.03932 12.0 12
  156.49881 9.0 9
  157.0652 46.0 46
  157.0753 13.0 13
  158.07196 11.0 11
  158.96597 16.0 16
  159.0408 14.0 14
  160.05394 11.0 11
  161.02335 30.0 30
  161.02956 25.0 25
  161.05498 10.0 10
  162.01982 14.0 14
  162.03555 14.0 14
  163.03543 99.0 99
  163.04756 9.0 9
  164.03932 14.0 14
  164.99995 10.0 10
  165.01343 81.0 81
  165.02159 230.0 230
  165.05664 14.0 14
  165.06505 25.0 25
  166.02396 10.0 10
  166.05038 9.0 9
  167.03152 27.0 27
  167.04536 28.0 28
  167.66815 9.0 9
  168.03647 10.0 10
  169.06723 13.0 13
  171.04701 11.0 11
  172.09178 26.0 26
  175.04184 12.0 12
  175.68956 13.0 13
  176.03932 25.0 25
  177.01634 32.0 32
  177.04276 20.0 20
  177.05608 11.0 11
  178.08144 13.0 13
  179.02501 10.0 10
  179.03357 24.0 24
  181.01453 18.0 18
  181.06184 34.0 34
  181.07231 27.0 27
  182.07532 53.0 53
  183.04216 23.0 23
  185.05351 23.0 23
  185.06253 20.0 20
  186.03218 10.0 10
  186.99959 10.0 10
  187.03995 49.0 49
  188.04654 24.0 24
  189.01797 61.0 61
  189.05075 14.0 14
  189.67542 21.0 21
  191.03601 65.0 65
  192.05666 17.0 17
  193.01343 9.0 9
  194.18161 14.0 14
  195.02763 10.0 10
  196.02121 21.0 21
  196.03787 11.0 11
  196.05676 17.0 17
  197.02538 9.0 9
  197.05344 19.0 19
  197.06438 33.0 33
  198.06563 10.0 10
  199.03671 12.0 12
  199.07353 36.0 36
  199.08287 13.0 13
  200.04477 27.0 27
  200.08165 9.0 9
  201.01161 19.0 19
  201.02089 21.0 21
  202.03839 19.0 19
  202.06543 9.0 9
  204.91562 18.0 18
  205.03079 9.0 9
  206.06369 20.0 20
  210.04802 9.0 9
  210.05876 27.0 27
  210.06966 10.0 10
  211.0414 9.0 9
  211.07481 136.0 136
  212.06647 11.0 11
  212.08563 33.0 33
  213.00688 12.0 12
  213.0542 259.0 259
  214.04231 9.0 9
  214.06236 13.0 13
  215.03696 26.0 26
  215.07924 62.0 62
  215.09088 37.0 37
  215.48117 11.0 11
  216.0313 13.0 13
  216.07608 19.0 19
  217.04823 24.0 24
  223.0699 19.0 19
  223.12366 9.0 9
  225.08966 13.0 13
  227.03275 13.0 13
  227.06432 92.0 92
  227.07504 49.0 49
  227.12325 13.0 13
  228.01575 10.0 10
  228.06482 14.0 14
  228.07433 37.0 37
  229.04904 13.0 13
  229.06911 10.0 10
  234.04811 30.0 30
  234.06453 28.0 28
  234.07204 34.0 34
  234.0865 18.0 18
  234.92624 16.0 16
  235.0724 14.0 14
  237.05151 35.0 35
  237.05954 18.0 18
  238.06206 41.0 41
  239.06552 11.0 11
  239.07492 19.0 19
  240.084 15.0 15
  241.03908 28.0 28
  241.05383 107.0 107
  242.0508 37.0 37
  242.06453 14.0 14
  243.06207 18.0 18
  249.05917 13.0 13
  250.06097 11.0 11
  251.07077 13.0 13
  251.08017 16.0 16
  252.07118 9.0 9
  252.4334 9.0 9
  254.05081 36.0 36
  254.06584 22.0 22
  254.82204 11.0 11
  255.03221 21.0 21
  255.06419 483.0 483
  256.04102 17.0 17
  256.07101 552.0 551
  256.0892 13.0 13
  256.15021 21.0 21
  256.81979 12.0 12
  257.02948 9.0 9
  257.06711 39.0 39
  257.07578 78.0 78
  257.09116 8.0 8
  257.20889 9.0 9
  258.02997 9.0 9
  258.07043 12.0 12
  258.08945 14.0 14
  259.06775 12.0 12
  262.05234 14.0 14
  263.05197 9.0 9
  265.03278 11.0 11
  265.04276 13.0 13
  265.05841 25.0 25
  266.03885 9.0 9
  266.04843 23.0 23
  266.05991 65.0 65
  267.047 10.0 10
  267.06973 47.0 47
  267.11237 20.0 20
  268.06418 15.0 15
  269.07959 15.0 15
  270.05331 21.0 21
  270.51773 10.0 10
  271.04257 10.0 10
  271.06287 45.0 45
  273.51465 10.0 10
  274.11703 11.0 11
  279.06302 46.0 46
  280.06058 18.0 18
  280.07309 25.0 25
  281.07941 36.0 36
  283.05811 1000.0 999
  284.03122 36.0 36
  284.06848 995.0 994
  284.17542 9.0 9
  285.02692 17.0 17
  285.07095 269.0 269
  286.04636 9.0 9
  286.06577 23.0 23
  286.08542 9.0 9
  291.06293 18.0 18
  294.12885 17.0 17
  294.88184 18.0 18
  295.03827 52.0 52
  295.06149 314.0 314
  295.10565 9.0 9
  295.91098 9.0 9
  296.04367 9.0 9
  296.05579 27.0 27
  296.10071 19.0 19
  297.03638 13.0 13
  297.07266 417.0 417
  297.08847 74.0 74
  298.05994 9.0 9
  298.07556 52.0 52
  298.09988 11.0 11
  299.05862 10.0 10
  305.08954 11.0 11
  306.09634 14.0 14
  308.00107 13.0 13
  308.06894 55.0 55
  308.43884 9.0 9
  308.77225 9.0 9
  309.04306 14.0 14
  309.07071 33.0 33
  310.08224 66.0 66
  313.05597 15.0 15
  313.07346 101.0 101
  314.07504 73.0 73
  315.07104 14.0 14
  321.06818 23.0 23
  321.08191 18.0 18
  323.05722 9.0 9
  323.08414 47.0 47
  323.09805 50.0 50
  324.09171 10.0 10
  325.0657 9.0 9
  325.12451 12.0 12
  325.21979 9.0 9
  327.09995 12.0 12
  333.07608 9.0 9
  334.09402 14.0 14
  335.07932 12.0 12
  335.10199 11.0 11
  337.06531 31.0 31
  340.10422 12.0 12
  362.07755 12.0 12
  366.10605 9.0 9
  399.90796 13.0 13
  415.76309 12.0 12
  433.10272 14.0 14
//