ACCESSION: MSBNK-MSSJ-MSJ00013
RECORD_TITLE: Cinnamtannin A3; 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_7 MS2 data

CH$NAME: Cinnamtannin A3
CH$COMPOUND_CLASS: Natural Product; Cathechins
CH$FORMULA: C₇₅H₆₂O₃₀
CH$EXACT_MASS: 1442.33259
CH$SMILES: C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC(=C4[C@@H]5[C@H]([C@H](OC6=C(C(=CC(=C56)O)O)[C@@H]7[C@H]([C@H](OC8=C(C(=CC(=C78)O)O)[C@@H]9[C@H]([C@H](OC1=CC(=CC(=C91)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
CH$IUPAC: InChI=1S/C75H62O30/c76-28-16-41(88)51-50(17-28)101-68(24-2-7-31(78)37(84)12-24)63(97)59(51)53-43(90)20-45(92)55-61(65(99)70(103-73(53)55)26-4-9-33(80)39(86)14-26)57-47(94)22-48(95)58-62(66(100)71(105-75(57)58)27-5-10-34(81)40(87)15-27)56-46(93)21-44(91)54-60(64(98)69(104-74(54)56)25-3-8-32(79)38(85)13-25)52-42(89)19-35(82)29-18-49(96)67(102-72(29)52)23-1-6-30(77)36(83)11-23/h1-17,19-22,49,59-71,76-100H,18H2/t49-,59-,60+,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-/m1/s1
CH$LINK: CHEMSPIDER 10272880
CH$LINK: KNAPSACK C00009109
CH$LINK: PUBCHEM CID:16129741
CH$LINK: INCHIKEY QRFZGLTZLZZHCM-NWYMYRDLSA-N
CH$LINK: COMPTOX DTXSID70904147

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 9 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$FOCUSED_ION: PRECURSOR_M/Z 1443.3409
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0200240090-1a172c21bdffe5c82d9e
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  291.0875 256 43
  425.0851 16 3
  577.1335 2886 484
  579.1493 1526 256
  580.1536 474 80
  715.1697 31 5
  865.1995 1318 221
  867.2144 5951 999
  868.2195 2480 416
  869.2222 600 101
  1003.2166 10 2
  1153.269 628 105
  1155.2795 1105 185
  1156.2881 649 109
  1291.2859 43 7
  1443.345 1995 335
  1445.3545 1027 172
  1446.3544 357 60
//