MassBank Record: BML00562

Home Search Record Index Data Privacy Imprint


(-)-Bilobalide; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: BML00562
RECORD_TITLE: (-)-Bilobalide; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.470

CH$NAME: (-)-Bilobalide CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H18O8 CH$EXACT_MASS: 326.100168 CH$SMILES: CC(C)(C)C1(CC2C3(C14C(C(=O)OC4OC3=O)O)CC(=O)O2)O CH$IUPAC: InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3 CH$LINK: CAS 33570-04-6 CH$LINK: CHEMSPIDER 475104 CH$LINK: PUBCHEM CID:545839 CH$LINK: INCHIKEY MOLPUWBMSBJXER-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev AC$MASS_SPECTROMETRY: COLLISION_GAS N2 AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min) AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 3.463 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 163 MS$FOCUSED_ION: PRECURSOR_M/Z 325.0929 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0900000000-9cc57c07ce95a767174f PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 106.0417 180 162 107.0488 42 38 109.0647 118 106 119.0875 39 35 135.1173 47 42 163.1123 1108 999 163.1515 32 29 186.4603 24 22 //