ACCESSION: MSBNK-RIKEN-PR306780
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$SPLASH: splash10-014i-0193851270-7c0234dbe8d9d69f3332
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  71.51712 29.0 29
  125.02051 85.0 85
  125.02827 66.0 66
  161.02267 26.0 26
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  164.01575 47.0 47
  217.04579 26.0 26
  230.02155 40.0 40
  243.02228 117.0 117
  243.03358 26.0 26
  245.04539 164.0 164
  245.07462 29.0 29
  245.08414 67.0 67
  255.01698 26.0 26
  261.03094 78.0 78
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  262.04922 47.0 47
  277.4693 29.0 29
  285.03906 82.0 82
  285.05023 32.0 32
  287.04248 130.0 130
  287.05798 136.0 136
  288.04453 31.0 31
  288.05518 44.0 44
  289.0676 116.0 116
  290.07611 67.0 67
  299.04919 63.0 63
  303.04224 37.0 37
  305.06796 35.0 35
  311.04901 26.0 26
  316.0535 34.0 34
  322.03537 54.0 54
  327.04532 53.0 53
  329.06702 50.0 50
  361.02786 31.0 31
  363.08972 41.0 41
  364.05273 38.0 38
  369.09763 35.0 35
  375.07169 34.0 34
  381.09381 28.0 28
  392.03162 29.0 29
  395.05804 37.0 37
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  405.04858 76.0 76
  407.07938 319.0 319
  407.10046 76.0 76
  408.07379 35.0 35
  413.07904 29.0 29
  414.08359 69.0 69
  415.0936 32.0 32
  425.09137 57.0 57
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  449.06866 70.0 70
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  449.09528 29.0 29
  450.09006 60.0 60
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  578.13104 56.0 56
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  587.12616 31.0 31
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  695.14935 145.0 145
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  863.17053 67.0 67
  864.16333 26.0 26
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  864.2168 29.0 29
  865.19836 1000.0 999
//