ACCESSION: MSBNK-RIKEN-PR310423
RECORD_TITLE: Bergenin; 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: Annotation level-1

CH$NAME: Bergenin
CH$COMPOUND_CLASS: Phenolic glycosides
CH$FORMULA: C₁₄H₁₆O₉
CH$EXACT_MASS: 328.273
CH$SMILES: COC1=C(O)C2=C(C=C1O)C(=O)OC1C(O)C(O)C(CO)OC21
CH$IUPAC: InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3
CH$LINK: INCHIKEY YWJXCIXBAKGUKZ-UHFFFAOYSA-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 2.86
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 329.08671

PK$SPLASH: splash10-0r29-0591000000-b470355173680f09025f
PK$NUM_PEAK: 200
PK$PEAK: m/z int. rel.int.
  77.04142 75.0 93
  80.02388 24.0 30
  85.02934 20.0 25
  86.0316 28.0 35
  91.0497 28.0 35
  93.02248 22.0 27
  103.04 40.0 50
  110.04101 17.0 21
  111.04566 48.0 60
  119.04875 72.0 90
  119.06932 23.0 29
  123.05193 17.0 21
  127.04023 22.0 27
  130.04218 21.0 26
  131.04808 83.0 103
  133.02048 39.0 49
  133.03447 30.0 37
  133.06058 43.0 54
  134.03731 24.0 30
  134.0703 19.0 24
  137.06287 17.0 21
  138.02588 51.0 64
  138.03288 54.0 67
  144.03003 28.0 35
  146.02827 20.0 25
  146.03735 18.0 22
  147.04373 95.0 118
  148.01558 32.0 40
  150.02368 25.0 31
  151.03806 164.0 204
  152.01334 61.0 76
  152.04251 21.0 26
  153.0464 25.0 31
  153.05409 19.0 24
  156.05104 19.0 24
  159.04245 71.0 88
  161.05992 19.0 24
  162.01711 23.0 29
  162.02887 59.0 73
  162.03676 18.0 22
  163.03586 38.0 47
  164.04076 24.0 30
  164.0473 21.0 26
  165.021 21.0 26
  165.04785 18.0 22
  165.97404 17.0 21
  166.02701 82.0 102
  166.06868 23.0 29
  167.04062 23.0 29
  170.81195 19.0 24
  174.03847 30.0 37
  175.02676 23.0 29
  175.03589 18.0 22
  175.04694 60.0 75
  176.00969 17.0 21
  176.05037 17.0 21
  177.021 192.0 239
  177.04778 21.0 26
  177.06427 30.0 37
  177.9834 20.0 25
  178.0285 106.0 132
  178.0553 18.0 22
  179.01422 32.0 40
  179.03362 62.0 77
  179.07249 18.0 22
  179.99854 19.0 24
  180.00923 82.0 102
  180.04033 68.0 85
  181.03506 24.0 30
  181.054 333.0 415
  182.02008 18.0 22
  187.03651 56.0 70
  187.54884 19.0 24
  189.05589 25.0 31
  190.02805 54.0 67
  190.05782 18.0 22
  191.01422 45.0 56
  191.03458 127.0 158
  191.07266 26.0 32
  192.0285 17.0 21
  192.0374 49.0 61
  192.04257 22.0 27
  193.05263 233.0 290
  194.01396 25.0 31
  194.02419 65.0 81
  194.06129 22.0 27
  195.02249 110.0 137
  195.03328 133.0 166
  195.07465 17.0 21
  197.03069 18.0 22
  197.04373 159.0 198
  197.05219 99.0 123
  199.05011 47.0 59
  200.02147 21.0 26
  201.03554 17.0 21
  201.78851 18.0 22
  203.03865 35.0 44
  204.03841 77.0 96
  205.04547 221.0 275
  206.01321 19.0 24
  206.02417 91.0 113
  206.06885 23.0 29
  207.02249 47.0 59
  207.05431 20.0 25
  207.082 20.0 25
  208.03058 30.0 37
  208.03867 103.0 128
  208.04749 20.0 25
  208.06731 18.0 22
  209.02492 29.0 36
  209.04504 802.0 999
  209.31223 24.0 30
  210.04617 67.0 83
  210.05687 31.0 39
  210.1541 17.0 21
  211.01839 17.0 21
  211.0303 19.0 24
  211.44679 17.0 21
  215.03102 37.0 46
  215.04202 54.0 67
  216.04544 35.0 44
  216.05391 17.0 21
  217.02675 45.0 56
  217.04236 18.0 22
  218.0257 20.0 25
  218.06856 18.0 22
  219.01776 17.0 21
  219.03661 18.0 22
  219.0537 52.0 65
  219.06093 77.0 96
  219.06956 86.0 107
  220.03343 18.0 22
  220.04239 21.0 26
  220.06358 32.0 40
  221.04727 368.0 458
  221.89777 17.0 21
  222.04242 20.0 25
  222.05162 28.0 35
  223.02396 68.0 85
  223.03439 42.0 52
  223.0567 42.0 52
  224.03252 24.0 30
  225.04625 22.0 27
  227.02992 17.0 21
  227.04019 53.0 66
  229.0251 28.0 35
  229.04454 20.0 25
  229.05272 24.0 30
  229.06332 40.0 50
  230.02765 20.0 25
  231.0739 29.0 36
  232.015 43.0 54
  232.02766 17.0 21
  233.00249 36.0 45
  233.04597 203.0 253
  233.0582 61.0 76
  235.05777 89.0 111
  236.05328 19.0 24
  236.06328 29.0 36
  237.03236 33.0 41
  242.02321 24.0 30
  245.03105 19.0 24
  246.05576 20.0 25
  247.05745 356.0 443
  248.05809 23.0 29
  249.02847 26.0 32
  251.01729 20.0 25
  251.05081 485.0 604
  251.06062 275.0 343
  252.06075 22.0 27
  253.0589 33.0 41
  257.04102 98.0 122
  257.05829 39.0 49
  258.04489 28.0 35
  260.0256 42.0 52
  260.03699 19.0 24
  263.00201 17.0 21
  263.05411 596.0 742
  263.06839 111.0 138
  263.91876 24.0 30
  264.05249 76.0 95
  264.07834 17.0 21
  272.8786 30.0 37
  274.9827 28.0 35
  275.04938 245.0 305
  275.06253 167.0 208
  276.05234 49.0 61
  276.06714 89.0 111
  276.99521 19.0 24
  281.06134 119.0 148
  282.06262 45.0 56
  293.05771 179.0 223
  293.06982 290.0 361
  294.07144 67.0 83
  311.06781 147.0 183
  311.08182 100.0 125
  312.08432 17.0 21
  329.0563 49.0 61
  329.08127 408.0 508
  329.09692 108.0 135
//