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MassBank Record: BML01605

Orobole 7-O-Glucoside, Acetate; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01605
RECORD_TITLE: Orobole 7-O-Glucoside, Acetate; LC-ESI-QTOF; MS2; CE 20 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 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 POSITIVE
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 9.558
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 329
MS$FOCUSED_ION: PRECURSOR_M/Z 743.1818
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05r0-0709000000-31ae306a5dd300381c7d
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  109.0274 628 711
  127.0362 44 50
  139.0415 44 50
  169.0483 466 528
  211.0619 47 53
  329.0655 882 999
  329.1208 35 40
  331.0991 59 67
  371.077 382 433
  371.112 36 41
  371.152 26 29
  701.1828 28 32
//

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