ACCESSION: MSBNK-RIKEN-PR306746
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$SPLASH: splash10-004i-0971100000-67857f82341a7dd2c199
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  109.02934 233.0 233
  125.02417 1000.0 999
  126.02451 60.0 60
  126.03068 53.0 53
  137.02426 222.0 222
  151.0417 118.0 118
  160.02071 58.0 58
  161.02461 360.0 360
  161.06012 156.0 156
  162.02312 162.0 162
  162.03035 80.0 80
  163.00264 84.0 84
  165.01988 44.0 44
  167.03841 47.0 47
  175.02794 42.0 42
  175.04117 224.0 224
  175.07468 60.0 60
  179.03352 118.0 118
  187.03088 62.0 62
  187.04169 136.0 136
  188.05444 80.0 80
  189.0197 44.0 44
  191.07286 73.0 73
  199.02567 62.0 62
  201.08514 80.0 80
  203.07243 53.0 53
  205.04372 153.0 153
  217.01021 40.0 40
  217.04869 222.0 222
  219.02565 89.0 89
  219.05563 53.0 53
  227.02588 44.0 44
  242.0578 102.0 102
  243.03252 233.0 233
  245.03615 47.0 47
  245.05031 242.0 242
  245.06529 67.0 67
  245.09189 142.0 142
  246.04697 62.0 62
  246.0751 44.0 44
  255.03088 47.0 47
  255.05217 51.0 51
  256.02301 47.0 47
  257.04559 44.0 44
  258.08948 53.0 53
  261.03961 71.0 71
  261.05435 56.0 56
  263.07739 82.0 82
  269.03882 67.0 67
  270.047 73.0 73
  273.04016 49.0 49
  277.08688 49.0 49
  281.0488 71.0 71
  285.04297 42.0 42
  287.05701 169.0 169
  287.06958 49.0 49
  289.07346 89.0 89
  293.05194 47.0 47
  295.06046 40.0 40
  297.03244 47.0 47
  298.04919 44.0 44
  300.02371 44.0 44
  307.04977 64.0 64
  311.05447 53.0 53
  340.08865 49.0 49
  363.06738 64.0 64
  367.07306 44.0 44
  389.07349 73.0 73
  391.04169 67.0 67
  407.07452 142.0 142
  408.07388 153.0 153
  411.07611 76.0 76
  412.07123 76.0 76
  417.06766 56.0 56
  433.10623 102.0 102
  450.07767 67.0 67
  450.09799 62.0 62
  473.10745 49.0 49
  569.08942 93.0 93
//