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) \n

ACCESSION: BML01625
RECORD_TITLE: haploside D; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev AC$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 //