ACCESSION: MSBNK-RIKEN-PR306725
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$SPLASH: splash10-0170-0292852170-32f57f908f06f97b9e15
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  125.0238 119.0 119
  137.02342 69.0 69
  137.03148 27.0 27
  147.04243 36.0 36
  161.0183 35.0 35
  165.01558 36.0 36
  175.03973 29.0 29
  177.01814 29.0 29
  189.13492 65.0 65
  203.06737 38.0 38
  234.04138 41.0 41
  243.02663 55.0 55
  243.03662 87.0 87
  245.03214 32.0 32
  245.04036 96.0 96
  245.04996 72.0 72
  245.07466 74.0 74
  245.08696 26.0 26
  261.04449 75.0 75
  269.04736 29.0 29
  275.05423 30.0 30
  285.02841 32.0 32
  287.05792 410.0 410
  288.0553 26.0 26
  289.04977 33.0 33
  289.06763 179.0 179
  290.06973 64.0 64
  299.0661 35.0 35
  299.69687 46.0 46
  301.069 29.0 29
  314.06885 29.0 29
  326.0451 48.0 48
  330.08389 39.0 39
  330.25024 26.0 26
  331.07831 29.0 29
  339.08289 55.0 55
  341.0585 36.0 36
  367.03766 36.0 36
  381.06403 38.0 38
  381.10294 39.0 39
  382.05597 32.0 32
  405.05557 88.0 88
  406.12369 33.0 33
  407.06424 162.0 162
  407.0871 30.0 30
  408.07147 67.0 67
  411.06689 33.0 33
  411.09058 54.0 54
  412.06467 39.0 39
  413.10022 36.0 36
  414.08267 100.0 100
  419.06223 29.0 29
  423.04944 55.0 55
  423.08069 38.0 38
  425.09048 177.0 177
  425.98041 58.0 58
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  440.0643 36.0 36
  447.08286 39.0 39
  449.07816 46.0 46
  451.09955 26.0 26
  451.1185 30.0 30
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  453.10095 78.0 78
  480.97604 30.0 30
  483.10977 29.0 29
  531.14325 42.0 42
  533.12787 26.0 26
  543.04974 41.0 41
  543.09509 35.0 35
  556.84265 29.0 29
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  569.09106 26.0 26
  570.1217 61.0 61
  575.10516 77.0 77
  575.12384 123.0 123
  576.11713 103.0 103
  576.13049 30.0 30
  577.12921 252.0 252
  578.1532 81.0 81
  580.14447 27.0 27
  616.13855 51.0 51
  650.1319 26.0 26
  693.13593 32.0 32
  694.09796 29.0 29
  695.12036 67.0 67
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  711.12988 58.0 58
  713.12079 41.0 41
  713.15533 56.0 56
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  739.15723 32.0 32
  739.18365 62.0 62
  740.20605 30.0 30
  848.2334 33.0 33
  848.9411 48.0 48
  860.14587 36.0 36
  863.18854 36.0 36
  864.1582 36.0 36
  865.20007 1000.0 999
//