ACCESSION: MSBNK-RIKEN-PR306794
RECORD_TITLE: Procyanidin C1; 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$NAME: Procyanidin C1
CH$COMPOUND_CLASS: Biflavonoids and polyflavonoids
CH$FORMULA: C₄₅H₃₈O₁₈
CH$EXACT_MASS: 866.781
CH$SMILES: OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=C(C4C(O)C(OC5=CC(O)=CC(O)=C45)C4=CC(O)=C(O)C=C4)C(O)=CC(O)=C13)C1=CC(O)=C(O)C=C1)=C(O)C=C2O
CH$IUPAC: InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2
CH$LINK: INCHIKEY MOJZMWJRUKIQGL-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 3.463467
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 865.19853794783

PK$SPLASH: splash10-01ti-0391730000-f5fec1d403dae090b287
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  125.02344 1000.0 999
  126.03313 211.0 211
  137.02191 121.0 121
  161.02303 59.0 59
  189.02325 59.0 59
  212.31375 113.0 113
  217.0462 67.0 67
  219.0273 51.0 51
  219.03824 51.0 51
  231.02887 67.0 67
  243.02809 398.0 398
  244.03903 46.0 46
  245.04012 190.0 190
  246.06598 51.0 51
  261.03458 378.0 378
  261.04865 57.0 57
  269.03854 69.0 69
  273.03354 113.0 113
  274.04056 75.0 75
  275.05362 51.0 51
  285.034 46.0 46
  287.04648 357.0 357
  287.06061 254.0 254
  288.05597 111.0 111
  288.06509 105.0 105
  289.06778 537.0 536
  290.06842 46.0 46
  291.06409 59.0 59
  299.05472 190.0 190
  316.10486 59.0 59
  327.05783 59.0 59
  331.0824 51.0 51
  337.05981 51.0 51
  339.06277 46.0 46
  367.06903 64.0 64
  374.03238 51.0 51
  377.08585 46.0 46
  381.09528 152.0 152
  397.05713 49.0 49
  405.05338 152.0 152
  405.07999 69.0 69
  406.06137 72.0 72
  407.05609 51.0 51
  407.08377 499.0 499
  408.07123 51.0 51
  408.09586 51.0 51
  411.04858 46.0 46
  412.07495 72.0 72
  413.07562 159.0 159
  413.0921 537.0 536
  423.06351 113.0 113
  424.08334 75.0 75
  425.08539 126.0 126
  426.07953 116.0 116
  435.06741 57.0 57
  437.10416 72.0 72
  448.10031 67.0 67
  449.08093 49.0 49
  450.09686 59.0 59
  451.0997 198.0 198
  451.11765 103.0 103
  467.09604 75.0 75
  517.11517 72.0 72
  525.08533 54.0 54
  540.1217 90.0 90
  543.09674 126.0 126
  543.11694 49.0 49
  544.08325 90.0 90
  559.07587 75.0 75
  559.12939 49.0 49
  560.09778 62.0 62
  561.078 90.0 90
  562.11359 121.0 121
  573.09113 51.0 51
  575.11511 144.0 144
  577.11731 111.0 111
  578.12421 57.0 57
  579.14056 54.0 54
  580.15479 59.0 59
  633.12469 57.0 57
  658.10522 49.0 49
  678.10168 46.0 46
  678.15363 69.0 69
  695.12634 49.0 49
  695.15759 75.0 75
  714.15039 51.0 51
  740.14612 51.0 51
//