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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)

ACCESSION: BML01633
RECORD_TITLE: haploside D; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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
//

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