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MassBank Record: BML01590

haploside D; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

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

ACCESSION: BML01590
RECORD_TITLE: haploside D; 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 0.974

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 7.190
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 683
MS$FOCUSED_ION: PRECURSOR_M/Z 683.1818
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0105019000-19d7505faa6d680b854c
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  103.0401 33 41
  127.0405 26 32
  145.0488 20 25
  147.0561 23 29
  187.059 28 35
  205.0706 47 58
  255.0872 21 26
  315.108 24 30
  333.0583 372 462
  333.0863 33 41
  333.1109 27 34
  537.1201 130 162
  537.1702 21 26
  683.1804 804 999
//

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