MassBank Record: TY000075



 Catalpol; LC-ESI-ITTOF; MS; [(M+NH3)+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000075
RECORD_TITLE: Catalpol; LC-ESI-ITTOF; MS; [(M+NH3)+H]+
DATE: 2016.01.19 (Created 2008.12.13, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Catalpol CH$NAME: beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl CH$NAME: beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl, [1aS-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha)]- CH$NAME: Catalpinoside CH$NAME: De(p-hydroxybenzoyl)catalposide CH$COMPOUND_CLASS: Natural Product; Iridoid CH$FORMULA: C15H22O10 CH$EXACT_MASS: 362.12130 CH$SMILES: OCC(C(O)4)OC([H])(C(O)C(O)4)OC(O3)C([H])(C([H])(C=C3)2)C(CO)(O1)C1C(O)2 CH$IUPAC: InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1 CH$LINK: CAS 2415-24-9 CH$LINK: NIKKAJI J14.356A CH$LINK: PUBCHEM CID:91520 CID:5705502
AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS 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 AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-1500 AC$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 137.200 AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: ION_TYPE [(M+NH3)+H]+
PK$SPLASH: splash10-001i-0009000000-2cede997c091351d4be4 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 183.0646 4197382 62 380.1535 67804080 999 381.1560 13101917 193 385.1051 5013221 74 //