ACCESSION: MSBNK-RIKEN-PR307401
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: registered in RIKEN PlaSMA

CH$NAME: Bergenin
CH$COMPOUND_CLASS: Gallic acid and derivatives
CH$FORMULA: C₁₄H₁₆O₉
CH$EXACT_MASS: 328.273
CH$SMILES: COC1=C(O)C=C2C(=O)OC3C(O)C(O)C(CO)OC3C2=C1O
CH$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 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 2.851733
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 327.07215564783

PK$SPLASH: splash10-0006-0920000000-b6b1371bc4c5f8a2ab7c
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  73.02687 6.0 6
  91.56661 6.0 6
  94.00424 6.0 6
  106.03724 6.0 6
  108.01585 5.0 5
  118.03509 5.0 5
  121.02751 6.0 6
  123.00536 6.0 6
  123.04156 6.0 6
  124.00916 6.0 6
  124.01578 22.0 22
  125.01899 38.0 38
  126.02341 6.0 6
  133.02936 6.0 6
  134.03914 11.0 11
  134.1326 6.0 6
  135.03818 6.0 6
  136.01292 6.0 6
  137.02292 6.0 6
  138.03036 34.0 34
  138.03914 12.0 12
  146.03818 6.0 6
  147.03278 6.0 6
  148.01295 7.0 7
  149.02408 22.0 22
  150.02095 6.0 6
  152.00197 9.0 9
  152.01285 19.0 19
  161.02142 84.0 84
  162.02965 79.0 79
  163.00455 5.0 5
  163.03651 6.0 6
  164.00917 80.0 80
  164.02914 7.0 7
  165.01886 31.0 31
  166.02498 51.0 51
  167.02321 6.0 6
  167.02991 20.0 20
  168.00758 7.0 7
  168.77763 6.0 6
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  173.0269 7.0 7
  174.02768 7.0 7
  176.00635 12.0 12
  176.03882 6.0 6
  177.01944 33.0 33
  178.0248 24.0 24
  178.99739 6.0 6
  179.03149 7.0 7
  180.00827 8.0 8
  180.03604 9.0 9
  181.00342 6.0 6
  189.01239 7.0 7
  189.02129 6.0 6
  190.02382 216.0 216
  190.99893 7.0 7
  191.03275 35.0 35
  192.00566 1000.0 999
  192.03525 9.0 9
  192.04953 6.0 6
  193.01282 419.0 419
  193.04642 5.0 5
  194.00229 11.0 11
  194.02007 349.0 349
  195.0211 26.0 26
  195.02849 18.0 18
  196.03215 7.0 7
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  205.01187 149.0 149
  206.01167 42.0 42
  206.02322 118.0 118
  207.01633 11.0 11
  207.02647 46.0 46
  208.00113 11.0 11
  210.03658 5.0 5
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  221.00735 50.0 50
  222.01472 40.0 40
  223.0191 7.0 7
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  233.05103 7.0 7
  234.01567 222.0 222
  234.99016 5.0 5
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  279.55283 7.0 7
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  312.04596 5.0 5
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  313.04962 6.0 6
//