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MassBank Record: BML01599

haploside D; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML01599
RECORD_TITLE: haploside D; 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 0.974

CH$NAME: haploside D
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C30H34O18
CH$EXACT_MASS: 682.174514
CH$SMILES: CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C4=C(C(=C3)O)C(=O)C(=C(O4)C5=CC(=C(C=C5)O)OC)O)O)COC(=O)C)O)O)O)O)O
CH$IUPAC: InChI=1S/C30H34O18/c1-9-18(34)22(38)25(41)29(44-9)48-28-23(39)19(35)16(8-43-10(2)31)46-30(28)45-15-7-13(33)17-21(37)24(40)26(47-27(17)20(15)36)11-4-5-12(32)14(6-11)42-3/h4-7,9,16,18-19,22-23,25,28-30,32-36,38-41H,8H2,1-3H3
CH$LINK: CAS 79852-10-1
CH$LINK: CHEMSPIDER 12944943
CH$LINK: PUBCHEM CID:20106108
CH$LINK: INCHIKEY LLPAOCBYQCXXKS-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 7.190
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 333
MS$FOCUSED_ION: PRECURSOR_M/Z 683.1818
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0109000000-f3a8b78e613524d12463
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  103.0363 28 31
  109.0252 29 32
  127.0376 40 44
  129.0501 78 87
  187.0554 21 23
  205.0741 32 36
  237.0721 24 27
  333.0597 898 999
  333.1178 34 38
  537.1277 81 90
  683.1855 80 89
//

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