MassBank Record: 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) \n

ACCESSION: BML01617
RECORD_TITLE: haploside D; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJInstitute of Biological Chemistry, Washington State University, Johnson SRInstitute of Biological Chemistry, Washington State University, Lange BMInstitute of Biological Chemistry, Washington State University, 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 //