ACCESSION: MSBNK-Washington_State_Univ-BML00546
RECORD_TITLE: (-)-Bilobalide; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
DATE: 2016.01.19 (Created 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$SPLASH: splash10-03di-0920000000-953137e16ff46ce41f2c
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  101.0642 99 15
  109.0638 238 35
  119.0361 50 7
  153.0119 46 7
  153.0249 55 8
  163.1121 6818 999
  163.149 248 36
  163.1742 150 22
  163.2004 63 9
  163.2313 129 19
  163.5693 40 6
  165.1282 334 49
  175.1116 59 9
  191.1046 39 6
  193.1232 1685 247
  193.1572 69 10
  201.0933 39 6
  207.1029 211 31
  209.1194 65 10
  219.1015 217 32
  219.7875 66 10
  237.1115 610 89
  250.5704 63 9
  251.0909 1204 176
  251.1174 36 5
  251.1397 49 7
  253.2439 48 7
  263.0862 65 10
  281.1081 52 8
  325.0941 1058 155
//