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MassBank Record: MSBNK-Washington_State_Univ-BML01617

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: MSBNK-Washington_State_Univ-BML01617
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 NEGATIVE
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 7.186
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$SPLASH: splash10-001i-0000009000-e84ab2ba20eb85c009c0
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  108.4581 21 3
  109.7833 21 3
  112.9233 21 3
  158.5075 24 3
  179.1154 48 6
  269.0338 21 3
  301.0274 24 3
  329.0116 61 8
  330.0333 87 11
  331.0475 226 28
  397.9436 53 7
  416.7434 28 3
  432.9221 29 4
  448.3112 29 4
  460.3135 37 5
  484.3023 37 5
  511.6535 26 3
  517.1119 138 17
  577.8486 23 3
  600.6529 22 3
  617.7024 21 3
  620.9273 32 4
  621.1317 100 12
  621.1679 91 11
  621.9183 22 3
  639.1869 27 3
  680.1466 118 15
  681.1653 8100 999
//

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