ACCESSION: MSBNK-RIKEN-PR307399
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$SPLASH: splash10-002f-0965000000-d687f4d2c394590a4f76
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  77.03431 9.0 9
  93.03745 11.0 11
  93.14697 9.0 9
  105.03397 8.0 8
  106.00074 9.0 9
  121.02087 9.0 9
  125.02074 22.0 22
  131.01692 9.0 9
  134.03606 8.0 8
  135.00688 12.0 12
  136.01494 8.0 8
  137.01538 8.0 8
  138.03203 9.0 9
  138.03647 24.0 24
  139.03505 10.0 10
  145.02534 13.0 13
  149.02486 27.0 27
  150.03145 10.0 10
  160.02422 8.0 8
  161.02484 37.0 37
  162.02893 25.0 25
  162.04341 9.0 9
  162.74414 9.0 9
  163.03816 14.0 14
  164.01108 95.0 95
  165.0134 27.0 27
  166.02493 80.0 80
  173.02083 9.0 9
  174.03737 8.0 8
  176.00938 9.0 9
  177.01959 41.0 41
  178.02425 55.0 55
  180.00078 13.0 13
  183.02281 11.0 11
  183.03178 13.0 13
  189.01364 17.0 17
  189.94557 11.0 11
  190.01802 30.0 30
  190.02725 91.0 91
  190.03476 20.0 20
  191.00148 9.0 9
  191.02582 22.0 22
  192.00552 624.0 623
  193.00955 165.0 165
  193.01729 115.0 115
  194.01974 246.0 246
  194.0676 10.0 10
  195.01611 10.0 10
  195.03104 9.0 9
  195.83936 8.0 8
  205.00107 13.0 13
  205.01671 33.0 33
  205.04565 9.0 9
  206.02426 78.0 78
  207.02821 518.0 517
  208.03099 29.0 29
  209.01039 8.0 8
  209.04228 53.0 53
  210.01097 8.0 8
  210.05345 9.0 9
  211.79973 9.0 9
  221.0096 16.0 16
  222.01138 37.0 37
  222.02107 53.0 53
  222.0472 9.0 9
  223.01886 30.0 30
  234.01576 235.0 235
  235.01631 23.0 23
  235.02673 9.0 9
  237.00618 12.0 12
  237.03687 9.0 9
  237.04453 34.0 34
  238.03398 17.0 17
  249.03932 196.0 196
  250.02898 11.0 11
  251.06006 9.0 9
  279.05823 9.0 9
  312.04666 276.0 276
  312.06992 9.0 9
  313.04758 17.0 17
  313.06219 23.0 23
  327.07132 1000.0 999
//