MassBank Record: TY000238



 Paeoniflorin; LC-ESI-ITTOF; MS2; [M+NH4]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000238
RECORD_TITLE: Paeoniflorin; LC-ESI-ITTOF; MS2; [M+NH4]+
DATE: 2016.01.19 (Created 2010.10.22, modified 2013.08.28)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Paeoniflorin CH$NAME: Peoniflorin CH$NAME: (1aR,2S,3aR,5R,5aR,5bS)-5b-[(Benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl beta-D-glucopyranoside CH$NAME: [1aR-(1aalpha,2beta,3aalpha,5alpha,5aalpha,5balpha)]-5b-[(Benzoyloxy)methyl]tetrahydro-5-hydroxy-2-methyl-2,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl beta-D-glucopyranoside CH$NAME: 2,5-Methano-1H-3,4-dioxacyclobuta[cd]pentalene beta-D-glucopyranoside deriv. CH$COMPOUND_CLASS: Natural Product; monoterpene glycoside CH$FORMULA: C23H28O11 CH$EXACT_MASS: 480.16316 CH$SMILES: OCC(C(O)6)OC(C(O)C(O)6)OC(C1)(C(C)34)C(COC(=O)c(c5)cccc5)(C([H])2O4)C([H])1C(O)(C3)O2 CH$IUPAC: InChI=1S/C23H28O11/c1-20-9-22(29)13-7-23(20,32-18-16(27)15(26)14(25)12(8-24)31-18)21(13,19(33-20)34-22)10-30-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27,29H,7-10H2,1H3/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1 CH$LINK: CAS 23180-57-6
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000) AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.390267 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: PRECURSOR_M/Z 498.193500 MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
PK$SPLASH: splash10-0fb9-0905100000-dcf1478824edd876b59f PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 105.627000 436108.000000 8 151.073400 735542.000000 14 152.079000 313583.000000 6 161.060200 4154638.000000 80 162.061800 2063674.000000 40 179.074600 52045141.000000 999 179.190400 669474.000000 13 179.306100 1123917.000000 22 179.473500 644703.000000 12 179.653700 270105.000000 5 180.079000 10339190.000000 198 181.073400 704494.000000 14 197.071300 1587652.000000 30 197.287200 262285.000000 5 198.084400 948498.000000 18 301.111100 29151994.000000 560 301.261200 412206.000000 8 301.444700 690539.000000 13 301.628300 491058.000000 9 302.112500 11387553.000000 219 302.413200 246150.000000 5 303.115500 486448.000000 9 319.114800 4826293.000000 93 320.111200 1144167.000000 22 341.128700 620641.000000 12 463.162400 5764455.000000 111 464.155600 2991037.000000 57 464.694100 204321.000000 4 481.161100 1297509.000000 25 //