ACCESSION: MSBNK-RIKEN-PR307403
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$SPLASH: splash10-002f-0975000000-0c30aef54667c4bf65a9
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  94.00162 10.0 10
  101.76527 9.0 9
  105.0318 18.0 18
  109.22231 8.0 8
  117.02995 9.0 9
  123.03761 8.0 8
  124.01319 8.0 8
  125.02555 10.0 10
  126.02408 9.0 9
  133.03807 12.0 12
  134.03619 17.0 17
  136.02388 7.0 7
  138.0293 8.0 8
  145.02939 9.0 9
  150.02957 16.0 16
  152.01395 7.0 7
  161.01758 45.0 45
  161.0266 18.0 18
  161.03569 7.0 7
  161.06302 7.0 7
  161.47089 10.0 10
  162.01518 9.0 9
  162.0302 24.0 24
  162.03888 12.0 12
  163.004 8.0 8
  164.00876 91.0 91
  164.01669 25.0 25
  165.01094 7.0 7
  165.01891 16.0 16
  165.03207 9.0 9
  166.01849 8.0 8
  166.02975 53.0 53
  167.99823 8.0 8
  173.03268 13.0 13
  175.03798 7.0 7
  177.01883 42.0 42
  178.02296 23.0 23
  178.03107 16.0 16
  179.99886 9.0 9
  180.00688 9.0 9
  181.04289 12.0 12
  189.02557 10.0 10
  190.02264 8.0 8
  190.03288 18.0 18
  192.00479 599.0 598
  192.02502 10.0 10
  193.01381 215.0 215
  194.01793 330.0 330
  195.02632 23.0 23
  205.0099 69.0 69
  206.01346 21.0 21
  206.0215 45.0 45
  207.02898 468.0 468
  207.99632 7.0 7
  208.02682 81.0 81
  208.03635 25.0 25
  209.03261 10.0 10
  209.04489 36.0 36
  220.03101 7.0 7
  220.05458 9.0 9
  221.00677 9.0 9
  221.01826 18.0 18
  222.01636 36.0 36
  223.01541 9.0 9
  223.02702 20.0 20
  224.02866 14.0 14
  225.03671 8.0 8
  225.04675 7.0 7
  233.00145 8.0 8
  234.01494 267.0 267
  235.01247 25.0 25
  235.02464 23.0 23
  236.01917 15.0 15
  237.03778 128.0 128
  249.03835 196.0 196
  250.03966 15.0 15
  288.42511 9.0 9
  291.04266 8.0 8
  294.03357 7.0 7
  312.04883 206.0 206
  327.0697 1000.0 999
  327.09579 8.0 8
//