ACCESSION: MSBNK-MSSJ-MSJ00014
RECORD_TITLE: [Gallocatechin-(4alpha->8)]2-catechin; LC-ESI-QTOF; MS2; [M+H]+
DATE: 2016.01.19 (Created 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
//