ACCESSION: MSBNK-RIKEN-PR306252
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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.964417
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 431.09837034783

PK$SPLASH: splash10-014i-1920000000-7a501842f3e46927f10c
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
  65.00181 22.0 22
  65.00482 9.0 9
  65.03734 13.0 13
  77.03719 45.0 45
  77.98787 9.0 9
  78.04619 9.0 9
  79.01644 65.0 65
  80.02116 35.0 35
  81.03508 10.0 10
  83.01409 9.0 9
  87.02168 13.0 13
  91.01978 11.0 11
  91.05217 37.0 37
  92.02608 33.0 33
  92.99935 9.0 9
  93.02972 27.0 27
  93.03468 77.0 77
  94.04036 16.0 16
  95.01218 10.0 10
  95.05154 17.0 17
  98.02764 10.0 10
  101.03442 9.0 9
  103.021 9.0 9
  105.03113 77.0 77
  106.038 13.0 13
  106.9532 8.0 8
  107.01099 16.0 16
  115.45618 14.0 14
  117.03329 1000.0 999
  117.24438 9.0 9
  118.03828 130.0 130
  119.01385 28.0 28
  119.03822 8.0 8
  119.05125 70.0 70
  120.0175 11.0 11
  120.0548 8.0 8
  121.02605 178.0 178
  121.03045 74.0 74
  123.04343 20.0 20
  125.0202 9.0 9
  129.03165 21.0 21
  131.01303 9.0 9
  131.04968 55.0 55
  132.42366 12.0 12
  133.03357 14.0 14
  135.01479 8.0 8
  135.03743 60.0 60
  135.0428 201.0 201
  136.00908 11.0 11
  136.04276 12.0 12
  136.04842 30.0 30
  136.16919 9.0 9
  137.01202 9.0 9
  137.02873 13.0 13
  138.02316 10.0 10
  145.02271 29.0 29
  145.03363 14.0 14
  145.06546 9.0 9
  147.0392 8.0 8
  147.47716 10.0 10
  148.01407 46.0 46
  148.02122 15.0 15
  149.02046 40.0 40
  149.99409 10.0 10
  150.02916 16.0 16
  151.00372 10.0 10
  151.03134 10.0 10
  155.04449 43.0 43
  155.06317 9.0 9
  156.05325 22.0 22
  157.06804 11.0 11
  158.03972 19.0 19
  159.04103 140.0 140
  159.05515 15.0 15
  160.00668 10.0 10
  160.0477 39.0 39
  161.02412 247.0 247
  161.94438 9.0 9
  162.02921 57.0 57
  162.99971 65.0 65
  163.00999 10.0 10
  163.03531 168.0 168
  164.00096 26.0 26
  164.04063 10.0 10
  165.01247 30.0 30
  165.0242 35.0 35
  166.01926 10.0 10
  166.0703 13.0 13
  167.04761 17.0 17
  167.08076 11.0 11
  168.0583 24.0 24
  169.02802 11.0 11
  169.06267 29.0 29
  170.07368 46.0 46
  171.04541 21.0 21
  171.07967 10.0 10
  172.04503 9.0 9
  172.05112 26.0 26
  172.08575 10.0 10
  173.01968 25.0 25
  173.05463 11.0 11
  173.06201 18.0 18
  174.41243 9.0 9
  174.99648 37.0 37
  175.04121 10.0 10
  176.0444 13.0 13
  177.00938 11.0 11
  180.0473 25.0 25
  182.0313 9.0 9
  182.04002 15.0 15
  182.05415 10.0 10
  182.06848 20.0 20
  183.04359 19.0 19
  183.08006 37.0 37
  185.05913 65.0 65
  187.03703 20.0 20
  187.04463 14.0 14
  189.01837 51.0 51
  190.02477 33.0 33
  190.99814 21.0 21
  193.06458 35.0 35
  195.04749 23.0 23
  195.08009 16.0 16
  196.00711 15.0 15
  196.0472 15.0 15
  196.05408 45.0 45
  197.04765 11.0 11
  197.05504 26.0 26
  198.06569 11.0 11
  198.38757 10.0 10
  208.05066 8.0 8
  209.05568 31.0 31
  210.05836 9.0 9
  211.03804 29.0 29
  211.07637 55.0 55
  212.07693 8.0 8
  213.05432 58.0 58
  214.06749 10.0 10
  215.04787 19.0 19
  215.06882 8.0 8
  216.06886 8.0 8
  221.06369 8.0 8
  222.06384 8.0 8
  223.03854 14.0 14
  224.05144 46.0 46
  225.05377 37.0 37
  227.06721 26.0 26
  228.06854 14.0 14
  235.0359 9.0 9
  237.04512 8.0 8
  237.05635 14.0 14
  238.04608 10.0 10
  239.03859 24.0 24
  239.05074 18.0 18
  239.0771 22.0 22
  240.04332 34.0 34
  240.07347 11.0 11
  242.05814 13.0 13
  248.04698 10.0 10
  251.02939 9.0 9
  252.04813 16.0 16
  253.04565 34.0 34
  254.05554 13.0 13
  255.05844 10.0 10
  259.95593 10.0 10
  264.05042 11.0 11
  267.01712 21.0 21
  267.4823 12.0 12
  268.03091 28.0 28
  268.04507 20.0 20
  281.04089 74.0 74
  281.05652 14.0 14
  282.0426 9.0 9
  282.05493 9.0 9
  283.04846 61.0 61
  283.06644 96.0 96
  284.05334 25.0 25
  293.03915 13.0 13
  293.04892 19.0 19
  303.02255 11.0 11
//