MassBank Record: BML01633



 haploside D; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BML01633
RECORD_TITLE: haploside D; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev AC$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$FOCUSED_ION: BASE_PEAK 331 MS$FOCUSED_ION: PRECURSOR_M/Z 681.1672 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-0009000000-342946897d8a8b2e52da PK$NUM_PEAK: 77 PK$PEAK: m/z int. rel.int. 120.8462 21 4 139.005 122 25 141.0111 33 7 164.9841 53 11 165.9902 64 13 166.9983 31 6 177.0173 24 5 190.0343 21 4 195.0835 24 5 199.8255 30 6 204.0375 26 5 205.0183 24 5 211.0389 31 6 219.0344 45 9 232.0557 20 4 258.0455 36 7 259.0253 47 10 260.4549 24 5 271.0157 26 5 272.033 41 9 272.6805 21 4 285.0433 45 9 287.0087 29 6 299.7569 21 4 301.0335 88 18 303.0281 38 8 303.0524 44 9 311.0613 22 5 313.0704 45 9 315.0134 89 19 315.0525 34 7 316.0219 521 108 316.0585 38 8 324.0503 22 5 329.025 213 44 329.0699 33 7 330.0359 1666 347 330.0942 23 5 330.1178 44 9 330.1935 33 7 330.5069 26 5 330.9629 25 5 331.0453 4801 999 331.0918 193 40 331.139 84 17 331.1607 33 7 331.2001 27 6 331.2256 45 9 331.2934 26 5 331.3933 30 6 331.4277 21 4 331.4969 37 8 331.5601 35 7 331.6031 22 5 331.6229 33 7 331.6548 22 5 331.7774 40 8 332.0326 33 7 332.1661 23 5 332.281 24 5 354.0545 22 5 357.0563 28 6 373.0675 28 6 385.0833 24 5 442.0412 22 5 457.0781 52 11 458.0737 22 5 475.0829 116 24 502.1328 23 5 517.0951 245 51 517.1247 58 12 527.4164 35 7 535.1107 41 9 621.1449 138 29 639.1572 62 13 660.541 25 5 681.1666 90 19 //