MassBank Record: MSJ00014



 [Gallocatechin-(4alpha->8)]2-catechin; LC-ESI-QTOF; MS2; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MSJ00014
RECORD_TITLE: [Gallocatechin-(4alpha->8)]2-catechin; LC-ESI-QTOF; MS2; [M+H]+
DATE: 2016.01.19 (2014.07.22)
AUTHORS: , CASMI2013 organizers
LICENSE: CC BY-SA
COPYRIGHT: Mass Spectrometry Society of Japan
COMMENT: CASMI2013 Challenge_8 MS2 data

CH$NAME: [Gallocatechin-(4alpha->8)]2-catechin CH$COMPOUND_CLASS: Natural Product; Cathechins CH$FORMULA: C45H38O20 CH$EXACT_MASS: 898.19564 CH$SMILES: C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C(C(=CC(=C34)O)O)[C@H]5[C@@H]([C@H](OC6=CC(=CC(=C56)O)O)C7=CC(=C(C(=C7)O)O)O)O)C8=CC(=C(C(=C8)O)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O CH$IUPAC: InChI=1S/C45H38O20/c46-16-8-21(50)31-30(9-16)63-42(14-4-25(54)37(59)26(55)5-14)39(61)35(31)33-23(52)12-24(53)34-36(40(62)43(65-45(33)34)15-6-27(56)38(60)28(57)7-15)32-22(51)11-19(48)17-10-29(58)41(64-44(17)32)13-1-2-18(47)20(49)3-13/h1-9,11-12,29,35-36,39-43,46-62H,10H2/t29-,35-,36+,39-,40-,41+,42+,43+/m0/s1 CH$LINK: KNAPSACK C00009120 CH$LINK: PUBCHEM CID:71623698 CH$LINK: INCHIKEY RJFFPCHJOFXZQD-YTSXHMEESA-N CH$LINK: COMPTOX DTXSID30904148
AC$INSTRUMENT: Xevo QTOF (Waters) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 0.5 kV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: MASS_ACCURACY 12 ppm or better AC$MASS_SPECTROMETRY: NEBULIZER Nitrogen 300 C AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-3000 AC$CHROMATOGRAPHY: COLUMN_NAME Waters InertSustain C18 (250 x 4.6 mm) AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL AC$CHROMATOGRAPHY: SOLVENT Acetonitrile (0.1% formate)
MS$FOCUSED_ION: PRECURSOR_M/Z 899.20402 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-052b-0003389233-bc8867e7314487e37020 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 151.0401 1607 11 179.0347 1456 10 291.0895 9999 70 306.0687 51636 363 306.0724 9432 66 317.0673 4643 33 318.0723 813 6 423.0741 4799 34 441.0839 21453 151 443.0999 25999 183 444.1039 6355 45 483.0963 2806 20 567.1172 8883 62 595.1481 142004 999 609.1281 112775 793 610.1321 42199 297 611.1348 10543 74 639.1703 154 1 713.1568 2591 18 731.1682 22779 160 747.1633 15713 111 748.1679 7599 53 749.1685 2225 16 881.2031 1638 12 899.2141 65240 459 900.2179 38953 274 901.2203 13577 96 902.2224 3057 22 903.2096 294 2 //

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