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MassBank Record: BML01625

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: BML01625
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 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 7.186
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 681
MS$FOCUSED_ION: PRECURSOR_M/Z 681.1672
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0002019000-50193f9c80b33c6a13f7
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  131.7555 21 4
  135.5945 20 4
  137.9236 28 6
  222.3841 48 10
  260.6421 29 6
  287.1998 26 5
  289.0363 22 5
  313.0693 37 8
  316.0213 72 15
  329.0283 42 9
  329.0635 31 6
  330.0366 173 36
  330.9744 36 7
  331.0445 1294 266
  331.0893 27 6
  331.1353 31 6
  331.5943 32 7
  422.9837 22 5
  444.7369 39 8
  457.0767 41 8
  465.6366 21 4
  517.0948 709 146
  517.188 29 6
  517.4545 24 5
  535.1032 118 24
  535.1499 27 6
  584.8757 29 6
  621.1451 343 70
  621.2044 48 10
  639.1606 190 39
  653.1546 38 8
  680.141 36 7
  681.1646 4863 999
//

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