ACCESSION: MSBNK-Univ_Toyama-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$LINK: PUBCHEM CID:91520
CH$LINK: INCHIKEY LHDWRKICQLTVDL-PZYDOOQISA-N
CH$LINK: COMPTOX DTXSID60178850

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$CHROMATOGRAPHY: RETENTION_TIME 137.200 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT 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
//