ACCESSION: MSBNK-RIKEN_ReSpect-PM000312
RECORD_TITLE: p-Hydroxybenzoic acid-O-glucoside; LC-ESI-QQ; MS2
DATE: 2006.04.19
AUTHORS: Parejo I, et al.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2012 Plant Science Center, RIKEN
PUBLICATION: Parejo, I.; Jauregui, O.; Sánchez-Rabaneda, F.; Viladomat, F.; Bastida, J.; Codina, C. Separation and Characterization of Phenolic Compounds in Fennel (Foeniculum Vulgare) Using Liquid Chromatography-Negative Electrospray Ionization Tandem Mass Spectrometry. Journal of Agricultural and Food Chemistry 2004, 52 (12), 3679–87. DOI:10.1021/jf030813h
COMMENT: 725

CH$NAME: p-Hydroxybenzoic acid-O-glucoside
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Benzoic acid CLASS3 Benzoyl glycoside
CH$FORMULA: C₁₃H₁₆O₈
CH$EXACT_MASS: 300.263
CH$SMILES: O=C(O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
CH$IUPAC: InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-3-1-6(2-4-7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/t8-,9-,10+,11-,13-/m1/s1
CH$LINK: CAS 15397-25-8
CH$LINK: INCHIKEY XSSDYIMYZONMBL-BZNQNGANSA-N
CH$LINK: PUBCHEM CID:440186
SP$SAMPLE: Foeniculum vulgare

AC$INSTRUMENT: API 3000 triple-quadrupole mass spectrometer (PerkinElmer Sciex, Concord, ON, Canada)
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35
AC$CHROMATOGRAPHY: SOLVENT H2O/NH3CN/HCOOH

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 299

PK$SPLASH: splash10-000i-0900000000-18f751f19f76390bda5f
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
137.0 100.0 999
//