ACCESSION: MSBNK-Washington_State_Univ-BML01630
RECORD_TITLE: Orobole 7-O-Glucoside, Acetate; LC-ESI-QTOF; MS2; CE 20 ev; [M+CH3COOH-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 1.295

CH$NAME: Orobole 7-O-Glucoside, Acetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₅H₃₄O₁₈
CH$EXACT_MASS: 742.174514
CH$SMILES: CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC(=C(C=C4)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
CH$IUPAC: InChI=1S/C35H34O18/c1-15(36)44-14-29-32(49-19(5)40)33(50-20(6)41)34(51-21(7)42)35(53-29)52-23-11-27-30(28(12-23)48-18(4)39)31(43)24(13-45-27)22-8-9-25(46-16(2)37)26(10-22)47-17(3)38/h8-13,29,32-35H,14H2,1-7H3
CH$LINK: CHEMSPIDER 2596219
CH$LINK: PUBCHEM CID:3349822
CH$LINK: INCHIKEY WSMQBJMPWPNLTJ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 9.554
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 699
MS$FOCUSED_ION: PRECURSOR_M/Z 801.1878
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-052b-0103109000-492c459ac04e0e68ebe0
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  158.4576 20 59
  183.5518 65 191
  226.4125 21 62
  242.2938 36 106
  308.0082 24 71
  317.713 26 76
  337.0926 23 68
  369.0568 161 473
  390.9786 20 59
  411.0599 47 138
  411.0885 29 85
  417.2314 21 62
  444.417 24 71
  630.0031 49 144
  657.1426 195 573
  699.1576 340 999
  699.2135 40 118
//